12678469
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -0.1510   -1.4998    1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.0589    0.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.0392   -1.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -0.0788   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -1.5601   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    0.1673   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -1.8358   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    1.6509    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.4251    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -0.9408   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    1.8957    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -0.5100    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    1.0049   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    2.1512    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    0.5146   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    0.2732    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -2.1538    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -1.8958   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -0.1891   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -0.4111    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -2.9030   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -1.2903   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    2.2294   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145    2.0184    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -0.1120   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -1.7309   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3205    1.5670   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    1.3572    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693    2.9628    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.2861    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -1.3523    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    1.8548    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    2.4701    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    2.9914   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12678469

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
79
143
29
138
94
62
38
57
87
17
125
25
130
92
162
88
33
183
44
128
86
160
110
60
52
10
144
53
114
112
177
89
91
35
49
104
156
120
158
147
5
103
36
135
58
117
13
116
149
175
24
65
59
83
159
80
27
187
14
8
163
75
50
42
45
168
64
47
101
6
194
131
20
61
179
11
93
77
165
56
173
127
66
189
39
188
98
23
113
150
180
48
145
21
90
153
26
137
181
54
182
7
34
126
167
19
16
132
169
176
109
22
72
106
105
121
140
192
12
4
119
191
2
134
151
85
30
171
32
63
108
43
164
3
95
123
73
37
69
31
111
28
81
122
41
78
40
190
55
174
9
133
170
136
15
193
141
99
118
74
67
148
152
115
97
18
84
46
76
139
68
71
172
107
185
124
129
178
102
96
161
184
100
186
154
195
82
70
51
155
157
146
166
142

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.06
12 0.28
13 0.66
14 0.06
2 -0.43
3 -0.57
7 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 3 acceptor
5 4 5 6 7 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>
3

>  <PUBCHEM_CONFORMER_ID>
00C175450000008F

>  <PUBCHEM_MMFF94_ENERGY>
19.9946

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18059858371994433609
10610426 29 9511461121726457107
10753850 27 11023827249692634085
11159736 12 9943813282812294660
11769659 78 9583522031236316999
122479 349 18335142011497979123
12633257 1 15864076506664724745
12824470 246 9583528602530752079
13887833 79 14836128702396531649
14123255 52 18413107247415745349
14123260 362 18410579525690918025
1420 369 8430316848508538369
14251710 61 8574714619562174181
14251764 38 17758103814391863629
14576447 43 10087638226089205994
14774955 27 18339637829425370165
15342168 16 18340486669418131365
15342816 4 9583517659207237650
17810953 82 18266463109661312077
17834072 32 18341895203552717417
1798214 20 11024104335149334517
18186145 218 17967523580475541198
18785283 64 18195809566118075215
18915474 69 10303813202572685708
193927 3 9655575248960955405
20621476 66 18409169943938531804
20621476 7 17967813838254424765
20645477 70 12750945680564116790
20671657 53 10303804402475249603
20711983 171 18342170098528722078
212847 35 18272365334948599648
22620623 9 16127505212736236591
23253445 4 14634881863575250749
23272321 79 18412262835982366897
23403322 49 8934999274575040553
23500284 214 18040997396897439122
23590187 138 18411133632665665357
270888 7 18411136969628842712
3472631 163 18272089426466341213
351380 3 8862936191342496833
44154327 71 18339080389350551925
633830 44 18408600344605642126
76465 3 8718828686804468647
8199 26 18412261735700657821
960060 61 12607398905777213481

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
10.93
2.38
1.04
5.58
0.45
-0.02
10.7
-0.46
0.53
0.06
-0.51
-0.19
-0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.82

>  <PUBCHEM_SHAPE_VOLUME>
169

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
