11517
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -1.7540   -1.3237    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    0.1695    1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -0.8661   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -0.3744   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -2.1280   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    0.8662   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -1.8911    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    1.3378   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.8823    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    1.7275    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    0.0735    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.3005   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    1.1529   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    2.4388   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -0.0746   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -1.0988   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -1.1724   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.1214    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.9253   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -2.4808   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    1.6732   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    0.6377   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -1.5846    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -2.8331    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    0.5584   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    2.2073   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -0.8200    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    0.4079    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    0.8549    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.4169    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141    2.2295    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    0.5507   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.7102   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4083    1.3582    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952    0.8003   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    2.3369   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817    3.2404   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    2.7572    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  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>
11517

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
124
101
39
32
160
142
10
111
30
2
47
18
99
4
150
17
112
61
49
13
139
15
56
26
43
55
83
136
41
20
118
148
51
98
5
74
25
19
23
57
28
52
64
53
100
71
92
75
16
110
156
11
45
108
58
147
68
7
59
161
127
34
50
121
81
76
6
159
72
82
144
77
62
151
131
133
24
96
157
36
91
8
155
104
48
63
137
14
149
105
102
145
46
12
135
123
97
3
94
109
42
89
126
67
153
80
114
44
95
35
152
134
130
103
119
93
85
116
86
21
66
27
69
107
132
37
40
29
87
117
65
129
120
140
84
143
158
106
54
122
154
22
38
31
90
33
115
141
78
73
146
128
138
88
79
113
60
9
125
70

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.28
2 -0.57
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00002CFD00000065

>  <PUBCHEM_MMFF94_ENERGY>
7.3972

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.467

>  <PUBCHEM_SHAPE_FINGERPRINT>
11715629 250 18188210892997634703
12006461 19 9367341531134413053
122479 349 18263085564585415502
12596602 18 16226052240283295624
12633257 1 16515682282036426100
12892183 10 13695584468718094990
14123250 116 17844823476967895657
14123255 352 18260544532625446109
14123255 52 18410855451680788663
14251710 61 10519689095388813797
14251732 17 18409161104758290376
14251740 57 10590599950481595333
14251764 30 12035718757560722640
14251764 38 18194957667702118580
14252887 29 11314308377981026644
15061688 2 18411136961228273070
15342816 4 11743842443652622452
17804303 29 9367349232279923335
17834072 32 18263371450552048852
17959699 21 18271528610889853265
18186145 218 18269856270868050878
18915474 69 11887955471223063992
19765921 60 18410009935866302683
19782 4 18412543240884538356
19784866 34 18413671296859721547
20374829 77 11240005520489480180
20388580 30 11743834785494156530
20621476 51 11748093211356777649
20645477 56 18341904029483650895
20871998 22 9871460998273405150
20871999 31 17131544042227383567
212916 134 18261945349531340090
23503958 8 7997969089726353703
23557571 272 18189074112430814663
23559900 14 18058730183113342782
23590187 138 18127138468299587073
23590187 173 18341610408597773104
23590187 71 18338516327137991461
328317 168 18341894125262445852
4028521 119 17988368160511179604
43658 37 18272086110671953822
5352402 22 12468630617214954584
548570 60 18335420188029451316
84936 182 18339924788383961546
94968 8 11239993443315704974

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.49
2.39
1.22
0.55
0.25
-0.17
8.45
0.55
0.06
0.01
-0.64
0.04
1.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
505.437

>  <PUBCHEM_SHAPE_VOLUME>
175.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
