9815980
 OpenBabel05082101313D

 46 46  0  0  1  0  0  0  0  0999 V2000
   -4.6047    0.5030   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.2572    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    0.1846    0.5165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3997    0.6005   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -1.7651   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    2.1170   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -2.4138   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    2.6499    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -2.7478    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    1.9441    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.5789    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041    0.0714   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -0.6405    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    1.7018   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -0.8625   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    0.4935    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -0.1292    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    1.2284    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.4091   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    0.2554   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -1.9591   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -2.3547    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    2.5493   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    2.5337   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -1.8529   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -3.3784   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    2.6402    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    3.7085    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -3.4531   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -3.2880    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    1.0216    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    2.5490    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -1.9705    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -0.9030    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045    0.6976   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -0.9498   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -0.7038    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -1.6544    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -0.1683    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    2.5999   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    1.5956   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -0.7351   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -1.5232   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    0.6492   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    0.4681    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331    1.4269   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  1  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  7  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  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9815980

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
12 0.28
46 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0095C7AC00000013

>  <PUBCHEM_MMFF94_ENERGY>
38.2999

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18196663890973528976
10493431 412 18195813100886254600
10967382 1 18411416202711103118
10980938 120 18411136939552853138
11132069 177 18341326769047255002
12011746 2 18410295783124488710
12382932 28 18340484594722080256
12592029 89 18338796827283362747
12596599 1 17846789511227071046
13140716 1 18338226184969706866
13897977 150 18409725183686801775
14178342 30 17764571506420292360
14251711 518 18337378392853890266
14251717 144 18413102857732361055
15775835 57 18337673113462028718
15848702 151 17345485794704352526
16945 1 18340774762238000234
18219364 16 18337679710036033875
20645477 70 18411979165454519997
21501502 16 18049443647347582920
21639500 275 18340752798059896991
23184049 59 18411985766824534889
2334 1 18122624122299635582
23388829 49 18343022147094207149
23419403 2 17825644691422802631
23559900 14 17241050885895182922
23590187 169 18411694370510384903
2748010 2 18265616665943076438
3060560 45 18272930509853745174
44154327 71 18335704961799215974
484985 159 13965585822956233348
495365 180 18270380776812026313
589210 1 17619627325067872220
59682541 52 17978470262944772965
7832392 63 18270677696680907398
81228 2 17471591927368122115

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.89
3.11
1.11
2.68
0.3
0.21
-0.54
0.39
-1.86
-0.07
0.53
0.01
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.773

>  <PUBCHEM_SHAPE_VOLUME>
199.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
