57646372
  -OEChem-04262418243D

 59 59  0     1  0  0  0  0  0999 V2000
   -5.0048    0.0958   -2.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568    0.0775    2.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -3.0944   -1.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    3.4776   -1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    1.6101   -1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    0.7203    0.4059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0003   -0.1464   -0.7805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2915   -0.8046   -1.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1185   -1.1288   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    1.0439    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.0899    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.8932    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -1.1912   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    2.1835    1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -1.2662   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    3.0387    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.3154   -0.6531 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5872   -1.7198   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    2.4358    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -2.7807    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    3.3073   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -2.1868    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529   -3.2424    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    2.6848   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236   -2.6018    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117    1.6509    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    0.5218   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -1.7066   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691   -2.1165    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936   -1.0279   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    0.1293    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    1.5976    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    2.8399    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    1.3839    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513   -1.9237    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    1.2371    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    2.7004    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8251   -0.3491   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -0.5425   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    4.0139    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    3.2357    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.9944    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -1.0364    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.1273   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    1.4485    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    2.2718   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -3.4156    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -3.4338   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -1.5119    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -1.5732    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    3.4454    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    4.2863   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -3.5130   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -3.8460    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -3.9218    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.9387    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -2.0161    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569   -3.3727    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    3.0811   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 53  1  0  0  0  0
  4 24  1  0  0  0  0
  4 59  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57646372

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
147
39
144
199
11
160
95
123
64
152
49
54
46
166
192
120
7
180
47
87
19
122
61
34
3
116
185
163
109
170
205
139
71
40
66
133
74
167
132
94
103
137
107
168
92
106
188
186
77
63
82
204
45
38
85
150
124
72
52
131
173
161
149
202
51
90
93
125
208
140
73
128
126
189
65
183
117
86
14
59
96
127
20
119
113
200
207
55
12
33
142
108
43
172
25
196
50
28
67
114
89
13
177
154
164
81
158
121
68
84
76
143
75
69
159
8
16
191
156
80
115
197
36
112
148
99
53
26
175
146
57
171
104
179
211
23
100
41
62
105
151
110
24
130
48
169
15
22
182
91
190
193
174
102
145
27
198
60
21
88
42
58
138
70
135
157
129
209
118
153
194
98
162
97
134
29
44
111
56
184
178
165
181
141
101
18
35
17
10
30
31
176
4
79
201
32
206
2
195
83
5
203
155
37
210
9
136
6
187
78

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 0.45
13 -0.29
15 -0.29
17 0.42
2 -0.57
21 0.06
24 0.66
3 -0.68
35 0.15
38 0.4
39 0.15
4 -0.65
5 -0.57
53 0.4
59 0.5
6 0.06
7 0.14
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 10 12 14 hydrophobe
3 16 19 21 hydrophobe
3 4 5 24 anion
4 18 20 22 23 hydrophobe
5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
036F9D2400000001

> <PUBCHEM_MMFF94_ENERGY>
21.4367

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17615699865761768131
10670039 82 18057046809911121502
11595378 159 17978771430041320754
12166972 35 18336251354416769558
12202916 173 15106866260982900632
13941206 138 17975421527332813740
14931854 50 18057902400891216284
18336668 15 18339632344419505552
20642791 178 18342461387774651585
20771845 171 18041836350318772197
21360443 120 18190185775138282140
469060 322 18046905983855102098
474144 1 18411705391781386716
5282940 2 18411709806949887616

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
12.26
4.99
2.01
1.38
2.2
-0.11
-5.78
1.68
9.69
-0.3
0.03
0.6
-4.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.725

> <PUBCHEM_SHAPE_VOLUME>
293

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$