10888889
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -3.3378    0.3218    0.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687   -0.3361    0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -0.0895    0.4214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0772    1.0994    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099    0.7322   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -0.6701   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    1.9423   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    1.5838   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -1.3044   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    0.4579    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    0.0786   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -0.4012    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219   -1.0662    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -2.3485    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -0.8573    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    1.4761    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977    1.9258   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    0.3421   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -0.0683    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    0.1213   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158   -1.3871   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    2.3267    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    2.7490   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    1.2837   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    2.4746   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -2.3138   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.3088   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -0.4326    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    0.7586    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   -0.2055   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998    0.9541   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -0.7560    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868   -1.2705   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   -2.6395   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -3.1643    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137   -2.2484    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10888889

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
18
146
79
115
65
68
29
147
10
131
48
66
59
3
114
91
145
50
5
104
88
7
92
15
58
35
144
116
2
28
43
122
130
26
19
76
117
14
30
134
81
127
11
60
73
119
143
4
80
40
89
9
16
141
71
51
128
63
139
49
86
129
100
42
69
8
87
133
23
97
84
135
34
46
37
102
136
75
113
22
36
105
45
47
17
123
13
83
101
38
53
138
126
103
20
12
62
70
140
44
125
110
72
55
56
6
52
31
33
90
24
106
118
57
41
95
120
25
64
74
111
132
108
107
77
21
99
137
67
96
94
142
85
82
109
121
39
78
27
93
124
54
98
61
112

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
3 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
5 1 3 6 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00A626B900000012

>  <PUBCHEM_MMFF94_ENERGY>
6.2286

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060134388199683959
100836 57 10447922893723301666
10465860 250 16917352549616861481
11128504 68 12757152393896584442
11159736 12 18201430428171635342
12410352 35 18272366490616893430
12555020 224 18336538400309090887
12596602 18 17275099553252073514
13167823 11 18343584066286963500
13533116 47 18341332279194877440
13551218 46 18272090452741985190
13690532 89 18410012143521294216
1420 369 18412263905086520646
14455015 7 18040723588421352377
17834072 8 18187636986619869869
17977361 122 18273492377259058479
1798214 20 18335137583855902906
18186145 218 17168417281008259833
19784866 140 17748822999232430593
20279233 1 14979970202144699525
20281475 54 18339922726652148180
20388580 30 18187088343397716180
20621476 91 14404604589381937591
20645477 70 17968097555730999328
20671657 53 18335140899360172220
21250096 35 18342736312883855688
21354914 88 18410573985494459456
21728266 224 17489016167322388783
22485316 2 18272368728031175180
23253445 4 16845282865736475824
23272321 79 9655566418497495745
23402539 116 17346881152855200705
23557571 272 15697456458851979384
23559900 14 18262799713121880976
23590187 198 18201721760161541623
23596394 208 16515675607704779578
270888 7 10087052165350048226
351380 3 18412546488222932990
4072396 5 17418097607100957221
42 15 18060139859782140884
5104073 3 17559681827089908075
556388 4 18115583717857017954
559249 180 18339641136001347337
573450 72 17846782914199209817

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
12.46
1.9
0.86
1.84
0.26
0.09
6.58
-0.75
2.29
0.04
-0.3
0.07
-1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
529.545

>  <PUBCHEM_SHAPE_VOLUME>
170.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
