93315
  -OEChem-10091909273D

 60 61  0     0  0  0  0  0  0999 V2000
   -2.7936    2.2597    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -2.0319   -1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    1.4618    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    3.0974   -1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.1891   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -0.2713    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -0.1988   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696    0.0930   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.2514   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -0.4003    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -0.0706   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8792   -0.0660   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3730   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0326   -0.5298    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.1257   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3868   -0.2257    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489    0.9960    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.2256   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607   -1.5782   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403   -0.6700    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5355   -0.7155    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662    0.6561    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178   -2.8381   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782   -1.0168    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2509   -3.1819    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9301   -2.2724    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    3.2342   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    4.5554    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -0.2437   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    1.2786   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598   -1.3590    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383    0.1732    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    0.2427    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279   -1.2873    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -0.3510   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364    1.1807   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    1.3332   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -0.2285   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526    0.0602    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431   -1.4852    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.4175    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400   -1.1509   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9539    1.0163   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9566   -0.5458   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -0.1023   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    1.4456   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9669   -0.0343    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9461   -1.6086    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4893    0.8540   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4507   -0.7060   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5195   -0.2317    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4804   -1.7985    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4941   -0.4866    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -3.5657   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9271   -0.3243    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6813   -4.1593   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8901   -2.5406    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    4.8044    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    5.3344   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    4.5138    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  2  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93315

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
13 0.14
15 -0.12
17 0.09
18 0.47
19 0.09
2 -0.57
20 0.09
22 0.47
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.66
28 0.06
3 -0.57
4 -0.57
54 0.15
55 0.15
56 0.15
57 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
6 15 17 18 19 20 22 rings
6 19 20 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
7

> <PUBCHEM_CONFORMER_ID>
00016C8300000001

> <PUBCHEM_MMFF94_ENERGY>
42.926

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18340204103462198596
10299344 5 18335140912835605910
10411042 1 18267022946369462159
10533779 47 17131560467074159238
12082328 90 18412543189983332022
12089408 11 17894630332958996476
12104220 1 18187085065646579331
12664476 115 17632292376671240856
13553643 46 14476954594301924650
15061470 23 9511457824752991314
15065858 18 7997964688756401220
15554971 5 17530969073700920876
1754911 235 9367347042796369746
21057603 285 17825140115209711121
21095123 145 18335141999662512686
21360443 89 18272086158276063335
21362267 313 10735888249888860854
232437 2 18334857222236194610
23528940 14 18339077194106757322
335507 130 18342458167192764558
4409770 3 18261670386601191877
59521660 218 16733556035009726692
67123 10 18408040733207509138
9953998 17 18131074831331813587

> <PUBCHEM_SHAPE_MULTIPOLES>
552.75
34.73
3.5
1.12
149.94
3.66
0.01
-17.51
11.67
-11.2
-0.12
-0.91
0
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1127.711

> <PUBCHEM_SHAPE_VOLUME>
318.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$