108506
 OpenBabel05082101313D

 38 37  0  0  1  0  0  0  0  0999 V2000
   -1.9212   -0.4363    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -1.6619   -1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.7124    0.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0576    0.3242   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    0.0698    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -0.2206   -0.2352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3675    1.8755    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -0.6987    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    1.0420   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945    1.0093   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    3.2163    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.0150    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -1.5529   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -2.6642    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -0.5178   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    1.1714   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    0.9288    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -0.7846    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -1.0330   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    1.9922    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    1.6243    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    0.0564    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -1.6022    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    1.9901   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    0.3216   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    1.1150   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    1.8778   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.8312   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.2763   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    3.9547    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    3.1554   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    3.6084   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   -0.1093   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -1.4972    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -1.6956   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -2.3812    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -2.8903    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -3.5605    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  6  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108506

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
84
37
52
101
98
92
1
118
106
95
115
79
48
107
109
43
70
90
105
45
97
112
100
83
35
73
108
99
75
12
63
76
7
111
9
91
113
66
86
21
87
71
54
93
96
72
28
59
14
104
50
24
62
64
13
116
80
32
25
85
30
67
69
68
114
89
78
27
82
42
4
10
117
119
44
103
36
20
11
38
29
110
88
46
53
60
51
61
16
33
65
74
3
55
40
94
15
34
81
5
6
77
57
26
19
47
41
23
102
22
49
18
56
8
17
39
58
31

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
4 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001A7DA00000025

>  <PUBCHEM_MMFF94_ENERGY>
32.5387

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.587

>  <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18411423881959660763
12500047 106 18126278637199918720
12553582 1 18126571347315690870
12932764 1 17822020778718319524
13024252 1 14057009278223029717
14115302 16 18334853896480742924
14178342 30 18264200323579428530
14713566 1 18261946354337656145
14965852 173 18410012096651050992
15375462 189 18048617089660685683
16945 1 18341058410473430892
18186145 218 12540989452212219806
18342897 69 18410298016692079128
187816 3 18269258094104681445
20279233 1 17275384287807982462
20645476 183 17968930873654021273
20871998 184 18201726149702527247
20871998 22 18050283962368429379
21061003 4 18059296590208728859
21524375 3 17767686057758081801
21650355 55 18412263956087856907
2306618 200 18114174203346118788
23402539 116 18200581498221944397
23500284 5 18335427914628241667
23526113 38 17975949254085230991
23557571 272 18342455958951852360
23559900 14 18340754971914703096
23598288 3 18411706503682168087
23598291 2 18115322094054930478
23598294 1 18340783622844975354
2748010 2 18127960009047619833
305870 269 17617942435051716016
3248919 1 18271247127729208188
5706482 22 18124877859027663385
58051976 100 18333733498732916198
6992083 37 18042693801731965804
74978 22 18334295319210139292
81228 2 18272093768693913193

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.45
2.82
1.1
9.36
0.61
-0.12
-2.97
0.11
-2.98
0.67
-0.3
0.07
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.745

>  <PUBCHEM_SHAPE_VOLUME>
172.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
