9927742
  -OEChem-04262408293D

 56 55  0     1  0  0  0  0  0999 V2000
   -3.7334    2.3072   -0.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    3.0636    0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -2.0968   -3.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -2.5589   -1.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -2.1803    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -2.4489    1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -2.1226    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.4910    3.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -1.8284    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    0.2005   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -0.7927   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    1.3538   -0.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9851   -2.7283    3.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -0.2999   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    0.9757   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    2.0447   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.5978   -2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    1.2334    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    2.7421    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    2.2352   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    1.9877    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.0369    1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    1.8100    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.8452   -2.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -2.9620    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.2304    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -1.6678    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -3.4011    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -1.4036   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -3.0953   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -3.2824    3.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -1.5447    3.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   -2.5009    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    0.5841   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -0.2926   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -0.6452   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.9619    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.9329    2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -2.7480    4.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -3.6842    2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.2117   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795   -1.1512   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    0.8749   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.8247   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    2.4374   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.2396   -2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470   -0.7359   -3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    0.7328    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    3.1262    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    3.6499    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    2.7618   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030    2.0485    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    1.6850    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    1.2867    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    3.8549    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -2.9096   -3.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9927742

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
118
104
31
126
22
103
69
101
51
99
77
59
50
196
67
162
148
146
58
133
170
18
55
8
180
85
142
172
128
177
198
82
78
12
65
176
26
145
151
61
147
140
192
197
9
80
38
62
127
91
54
144
149
52
156
41
190
109
141
199
111
122
60
32
143
43
28
2
125
83
17
164
195
119
72
168
14
173
179
25
115
97
129
150
21
135
98
16
163
86
11
84
186
166
6
138
167
37
159
120
154
117
27
139
193
102
49
152
188
160
134
15
66
136
113
182
131
46
191
47
137
74
70
73
7
200
153
3
57
64
187
95
30
76
90
33
194
116
42
110
44
79
184
169
114
155
89
20
88
36
181
94
96
174
175
23
93
13
132
71
68
100
56
121
45
105
124
92
53
112
171
87
40
24
189
158
165
10
75
106
29
35
48
4
123
161
34
5
185
63
183
108
178
81
157
107
19
130
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 0.14
11 -0.29
12 0.42
15 0.14
16 -0.29
17 0.06
18 -0.29
19 0.28
2 -0.4
20 -0.15
21 -0.29
22 -0.29
23 -0.15
24 0.66
3 -0.65
33 0.15
36 0.15
4 -0.57
45 0.15
48 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.5
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 14 15 17 18 hydrophobe
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00977C3E00000001

> <PUBCHEM_MMFF94_ENERGY>
14.3129

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 16551938746571169958
13402501 40 18199754798215336309
13615921 28 18047442583814961686
14251757 17 18129958783932404353
14251757 5 17244712504623439968
18336668 15 17245249826596988842
20397935 3 17173223375150405294
20600515 1 17116037337118566872
35225 105 17681519813916706638
59755656 215 18342166822175271413

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
6.84
4.43
3.47
0.08
1.52
-1.99
-3.48
-0.24
1.33
3.54
-2.35
3.21
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.294

> <PUBCHEM_SHAPE_VOLUME>
289

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$