6000
  -OEChem-06022018493D

 86 92  0     1  0  0  0  0  0999 V2000
   -2.0446    0.8839   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713    3.4869   -0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    3.3341   -1.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -2.2225   -0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -3.9278    1.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557   -2.4779   -2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -2.7391   -0.1960 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8851    2.7454    1.6946 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0923   -1.4967   -0.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1507   -2.6006    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -0.1733   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9480   -1.3123    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -1.4902    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -0.0883    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -4.0529    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613   -2.8577   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    0.9943   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -2.1983    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203    1.1548    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    2.2212   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985    2.3025   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -1.9505    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -3.0362    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    2.0979    1.1484 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9656    0.8395    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    3.1584    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216    2.9145    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -2.5017    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    0.6624   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492    1.6130   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    1.5858   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -3.6227    2.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    2.6992   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -3.3559    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.1480    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -1.2628   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276   -0.4636   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    2.0559    2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    1.7405   -1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    2.0300    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180   -1.4083   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.3018   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    2.5855    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924    4.3137    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -2.3341   -3.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -1.5930   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -2.6364    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   -3.4757    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4768   -1.1163    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7201   -1.4726   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -1.8521    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -0.4575    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -4.0959   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -4.0977    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -4.8822   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -1.9284   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498   -3.0501   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720   -3.6896   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    1.2199    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.2941   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -3.2343    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    1.8070    2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    3.4722   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    4.0660    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029    3.4095    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597    3.6145   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776    1.0946    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    1.8587   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -4.2752    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    3.0656   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -0.0138    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935   -0.6058   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    2.5848    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    1.0186    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    2.0527    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    1.3905   -2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    1.9138    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    2.3779   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    2.8880    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    4.5981    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    3.7973    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881    5.2206    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -3.7135    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -1.5305   -3.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -2.1309   -3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -3.2720   -3.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 31  1  0  0  0  0
  2 21  1  0  0  0  0
  2 44  1  0  0  0  0
  3 20  1  0  0  0  0
  3 70  1  0  0  0  0
  4 28  1  0  0  0  0
  4 36  1  0  0  0  0
  5 34  1  0  0  0  0
  5 83  1  0  0  0  0
  6 41  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 46  1  0  0  0  0
 10 12  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 18  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 19  2  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 59  1  0  0  0  0
 20 21  2  0  0  0  0
 22 28  1  0  0  0  0
 22 60  1  0  0  0  0
 23 32  2  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 62  1  0  0  0  0
 25 29  1  0  0  0  0
 25 35  2  0  0  0  0
 26 33  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 30  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 34  2  0  0  0  0
 29 30  1  0  0  0  0
 29 37  2  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 39  2  0  0  0  0
 31 40  1  0  0  0  0
 32 34  1  0  0  0  0
 32 69  1  0  0  0  0
 33 42  2  0  0  0  0
 33 43  1  0  0  0  0
 35 36  1  0  0  0  0
 35 71  1  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 42  1  0  0  0  0
 39 76  1  0  0  0  0
 40 43  2  0  0  0  0
 40 77  1  0  0  0  0
 42 78  1  0  0  0  0
 43 79  1  0  0  0  0
 44 80  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 45 86  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
6000

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
3
9
2
7
5
10
4
1
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.17
10 0.5
11 -0.14
12 0.14
13 0.14
14 -0.14
15 0.5
16 0.5
17 0.08
18 -0.14
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
23 -0.15
24 0.41
25 -0.14
26 0.14
27 0.27
28 0.08
29 -0.14
3 -0.53
30 0.14
31 0.08
32 -0.15
33 -0.14
34 0.08
35 -0.15
36 0.08
37 -0.15
38 0.27
39 -0.15
4 -0.17
40 -0.15
41 0.08
42 -0.15
43 -0.15
44 0.28
45 0.28
5 -0.53
59 0.15
6 -0.36
60 0.15
61 0.15
69 0.15
7 -1.01
70 0.45
71 0.15
72 0.15
76 0.15
77 0.15
78 0.15
79 0.15
8 -0.81
83 0.45
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 8 cation
6 11 14 17 19 20 21 rings
6 18 22 23 28 32 34 rings
6 25 29 35 36 37 41 rings
6 31 33 39 40 42 43 rings
6 7 9 10 11 12 14 rings
6 8 24 25 27 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0000177000000006

> <PUBCHEM_MMFF94_ENERGY>
193.7355

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.095

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18261664986988043616
10581848 31 18337118950653811197
10864689 126 18193562155475168703
11093857 5 18261401069379092795
11112241 14 17702365429209028912
11331351 85 17397246253892149482
11513181 2 18272928353622303639
12128747 34 18201719574166242849
12925494 130 18338234856894072073
13402501 40 18337673143505557930
13617811 41 17822014190507994261
13636023 20 18272644671295951730
13811026 1 18411697694772951766
14040222 383 18407762529946189697
14114211 68 17536061894436599998
14340393 34 18059303174478476742
14725015 67 18048585212345077338
15001296 14 18268148656607160761
15274700 259 17098319915299479133
15324884 4 17908175353503381790
15351339 4 18335977593353901129
15361156 5 18191877926947149589
15406563 190 17024034740062007845
15927050 60 18410284788625544989
15968369 153 17908425006222546174
16067689 134 17622176663158495977
19301679 30 18119820363865711323
19319366 153 17533788091969726571
20642791 35 18338799983931227441
20764821 26 18187361030232834142
21033648 29 18127123298500874088
22393880 68 18410295774476895374
2747138 104 18115605862761078923
3383291 50 17971748032544971019
354706 132 18114189627116764468
392239 28 18410293588686285714
4073 2 18412261748454392480
469060 322 17240202140502102527
508180 173 18265630783849368578
508706 21 18188493591544490083
5265222 85 18191029108714580948
6371009 1 18044923804243511319
86090 222 18408611370303155554

> <PUBCHEM_SHAPE_MULTIPOLES>
880.9
15.3
6.05
2.03
1.55
0.65
-0.37
-6.93
0.36
2.89
1.32
-2.69
1.02
2.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1937.975

> <PUBCHEM_SHAPE_VOLUME>
473

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
