67259152
  -OEChem-04262417363D

 43 44  0     1  0  0  0  0  0999 V2000
   -0.5118   -0.4248   -1.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742    1.2462    1.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    3.2270    0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    1.2918   -0.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    2.1783    1.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -0.0630    0.2526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0643   -0.9708    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -0.8126   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    0.2441   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    1.1704    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    1.4571   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495    2.2860    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.2450    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    0.0312   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.6319   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -3.4549    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068    0.3804   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    1.1681    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -0.6709   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -4.7321    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    0.4012    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -1.4377   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -0.9017    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -0.4753    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.1689    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -1.1241    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -1.7303   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    2.5132   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    1.1764   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    2.9579    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -2.1906   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    0.3570   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -3.5361    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2253    0.9818   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    0.0775   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    2.1821    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -1.1020   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -5.3856    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -4.5692   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -5.2495   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.8187    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -2.4520   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114   -1.4987    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67259152

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
180
118
160
186
73
199
119
158
136
202
40
195
90
125
33
23
74
52
64
92
169
142
162
126
130
201
77
133
200
143
149
157
191
190
25
56
148
57
203
185
192
97
172
127
178
181
106
140
88
120
17
144
187
188
48
161
91
166
176
28
93
179
112
163
87
145
134
139
41
16
150
71
155
47
39
128
96
45
29
159
102
37
30
153
105
35
141
69
132
115
100
182
170
32
34
131
193
177
12
183
46
58
168
173
86
43
85
8
10
164
174
165
42
101
123
175
83
129
104
94
36
152
81
79
54
122
67
95
124
107
78
151
114
21
60
99
146
110
189
137
103
6
61
76
70
184
75
80
154
111
147
121
167
68
82
116
13
63
22
65
59
108
27
98
194
84
11
31
138
109
156
197
53
24
51
3
196
38
89
198
2
66
9
113
49
117
135
15
18
72
55
44
4
26
19
14
50
7
5
62
171
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.57
11 0.44
12 0.69
13 -0.29
14 -0.29
15 -0.14
16 -0.29
17 -0.3
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 -0.15
22 -0.15
23 -0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.42
41 0.15
42 0.15
43 0.15
5 -0.49
6 0.12
7 0.14
8 0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 5 donor
6 15 18 19 21 22 23 rings
6 4 5 6 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
04024B1000000001

> <PUBCHEM_MMFF94_ENERGY>
55.6277

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18131070450739562504
10906281 52 18200325414865235460
11578080 2 17751360809471842413
12035759 4 18197486330208665965
12293681 25 17331937921849638503
12553582 1 18340505425266285508
12592029 89 17240476975458898811
12788726 201 18341047424437789328
14115302 16 18187082896962304100
15209289 33 18122355584107428714
15420108 30 17196307218471325593
16752209 62 18115302268085380924
16945 1 18196953255530992137
17349148 13 18412546521917831964
19930381 70 18193281797275104554
20600515 1 18337686273221023732
23184049 29 18048890889599643898
23402539 116 18272649004606424308
23419403 2 17398639773278633702
23557571 272 11887410152147140661
23559900 14 18339073925794342056
3009799 131 18130206195766512525
3027735 51 18046053870189412669
38695281 34 18335973174276255935
58807428 26 18124055445635943361
6287921 2 17764012572219562770
81228 2 18128555794152853432
9709674 26 18272378559728118198

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
7.53
3.76
1.5
3.88
4.48
0.2
-0.5
1.44
-0.94
-1.58
-0.86
-0.23
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
938.332

> <PUBCHEM_SHAPE_VOLUME>
247.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$