30249
 OpenBabel05082101303D

 38 37  0  0  1  0  0  0  0  0999 V2000
   -1.7479   -0.7574   -0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -2.1626    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    2.0488   -0.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2020    1.3130   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    1.8252    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.9958   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    1.5702   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.4833   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.9850    1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.1483   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.5812    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.2876   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -1.8790    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.7352   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    3.1063   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.3504   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    0.2709   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    1.8381    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    2.8661   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.4486   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    1.0561   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    1.6274   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    2.2517   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.9587   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    0.9618    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    2.5933    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    2.3823    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -0.1233   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.0898    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -1.6245    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -0.0142    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -0.2196    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -2.3412   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -1.2408   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -0.8989   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -2.8025    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -2.3157   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -3.7292   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  6  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  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 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>
30249

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
13 0.66
14 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 9 hydrophobe
3 3 4 7 hydrophobe
3 5 6 8 hydrophobe
3 8 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000762900000062

>  <PUBCHEM_MMFF94_ENERGY>
19.5975

>  <PUBCHEM_FEATURE_SELFOVERLAP>
26.031

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18198893906359804335
12592029 89 17974286522037508817
1420 336 18409442609298735498
14251705 54 18048321333923211218
14251711 518 18192423297863483898
14251745 187 18056199073086262214
15076042 46 18343867714248412484
15775835 57 17896038750158801084
20645476 183 17822294518010446199
20645477 70 16750141312678716751
21634736 98 18261402186808775532
232386 152 18410288095523477396
2748010 2 18337945821951474509
598444 67 18408605872676451199
8809292 202 18410576163000563790

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.28
3.1
1.14
3.74
1.23
-0.43
0.94
0.37
-1.49
-0.16
0.06
-0.1
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.165

>  <PUBCHEM_SHAPE_VOLUME>
175

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
