75780
  -OEChem-10091916373D

 30 29  0     0  0  0  0  0  0999 V2000
   -0.6009    0.8968    0.8581 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    0.5817    0.8119 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.5353   -0.3695 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -1.0585   -0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    0.9291    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    1.2978   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -1.9458    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    0.7152   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    0.3240   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.0804   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -3.3571   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    1.1547    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1483    0.0071    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.8880    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -1.6665    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    1.2963   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -0.3441   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    0.8775   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.7406   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    0.4896   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -1.1251   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -4.0702    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -3.6423   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -3.4311   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    1.0078    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2120    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    0.5889    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -0.5729    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433    1.0438    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358   -0.3965   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75780

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.48
10 0.23
2 -0.46
3 1.49
4 -0.55
5 -0.55
6 -0.7
7 0.28
8 0.28
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001280400000001

> <PUBCHEM_MMFF94_ENERGY>
2.3766

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17532659138419614812
14251717 144 18410012108971768811
14252887 29 18113905922809459281
20279233 1 17749398061594720969
20645477 70 18335981957325925411
21054139 6 18199176459869191455
22224240 67 18339634641926471336
22485316 2 18342175549522494537
23402539 116 17385997412499270901
23532345 1 18408891741452295457
23557571 272 17458621173426633949
3250762 1 17756977910036494476
33824 294 18409449163313431723
42630746 31 18341894069813194066
465052 167 17676485038888780914
58051976 378 18410015446535663745
81539 233 18333733515838873578
9999458 23 18271801375931655840

> <PUBCHEM_SHAPE_MULTIPOLES>
261.47
10.64
2.3
1.02
13.2
3.12
-0.16
-2.75
0.99
-2.85
0.1
-0.15
-0.31
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.445

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$