70931636
  -OEChem-04192411383D

 39 39  0     1  0  0  0  0  0999 V2000
    5.0543    1.7304   -0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -0.1517    1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -0.8363    0.6451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0443   -1.2338   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    0.6742    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -0.7650    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -1.3606    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -1.1822   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    1.5746   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.7405   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    3.0448    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -1.5712    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    0.4981   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268   -1.1631    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    0.9061   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    0.0754    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    0.5009    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -1.3444    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358   -2.3269   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -0.8371   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447    0.8365    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    0.9928    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    0.3271    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -1.1658    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791   -1.0851    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -2.4537    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -0.9693   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -2.2735   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -0.7781   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123    1.3423   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    1.4111   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    3.3278    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    3.2612    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    3.6730   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -2.5375    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    1.1543   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -1.8246    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    1.8782   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624    2.0078    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70931636

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
59
44
83
64
13
53
80
33
30
86
74
25
51
61
32
3
69
43
58
39
67
71
78
50
75
4
38
60
19
76
14
73
34
11
21
15
79
24
70
20
63
7
81
27
10
26
49
65
37
41
22
42
29
62
54
77
56
82
28
85
12
40
46
68
23
5
36
45
17
72
2
9
16
84
8
48
18
55
52
57
6
47
31
66

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 0.63
2 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 1 2 17 anion
3 3 5 9 hydrophobe
3 4 6 8 hydrophobe
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043A54B400000001

> <PUBCHEM_MMFF94_ENERGY>
32.4703

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.741

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18408888468502605850
11089746 13 18060125544983112992
12107183 9 17902505991749252531
12403259 118 18409165515288958605
12507557 5 18261110794726295525
12507560 40 18341334409519956671
12596602 18 17749106737867844553
12633257 1 16732990837864904601
12670546 177 11095885968747905026
12670546 56 18259700086673898171
12892183 10 18260272932300820603
12969540 114 16200144395994047469
14123255 352 18272368655232859597
14251764 30 10446769527585959053
14252887 29 16950275200902741002
14466204 15 18411979152633265912
15188451 53 16298964168463081587
15209294 21 18409728465015273318
15880784 105 15430607272150694857
193927 3 12324241633347414650
20281389 69 18202281433545409816
20432913 95 15936407844954294171
20645477 56 17632300116017873591
20645477 70 15769232582355695014
20681677 155 8790614693318498399
20871999 31 11167934762761957293
21065198 48 18333730195744842379
21065199 12 18335146358458628251
21315764 268 18271801379999802481
21713013 43 11023817332887070921
231179 274 17561084713395019730
23402539 116 18335978770650206599
23402655 69 12031520868977769267
23559900 14 17912369727805606143
238078 22 9007057963724335583
26918003 58 17458062707387381771
2916195 48 18060132189186640048
314173 85 15647052646806093127
5104073 3 18261678060874053371
7062679 13 8430015561169717545
8217 86 10159108676544391085
90127 26 18338249184234844035

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
13.49
2.19
0.96
0.2
1.47
0.03
4.54
-3.66
2.78
0.02
-0.2
-0.04
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.538

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$