102068587
  -OEChem-10181915013D

 56 58  0     1  0  0  0  0  0999 V2000
   -1.3743    1.1012   -0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -0.2588    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    4.5015    1.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    4.6945   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    1.9928    1.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    1.0979   -2.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -4.2745   -0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -1.7752    2.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -3.2462   -2.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.8347   -2.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    0.2673   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    3.4635    0.5868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4219    3.5222   -0.3459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7190    2.1117    1.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3732    2.2886   -1.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5695    0.9551    0.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1120    2.2668   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -1.4162    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.2603    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -1.7473   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -1.9139    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -1.7175    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859   -3.4353   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -2.9225   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.3078    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   -3.7664   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.1521    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    0.2750   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -0.4364    1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    0.4179   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -0.2936    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7756    0.1335   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572    3.6799    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023    3.5972    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    2.0417    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    2.2582   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    0.9336   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    2.2306   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    3.1400   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    4.3272    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103    4.6309   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    2.0520    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    1.0964   -3.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -1.1109   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -2.4735    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -1.9321   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    0.4349    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -0.0768    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -4.6822   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    0.4903   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -0.7719    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -5.0331   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908   -4.0901   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -0.5193    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    0.9840   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.0268    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 23  1  0  0  0  0
  7 52  1  0  0  0  0
  8 21  2  0  0  0  0
  9 24  1  0  0  0  0
  9 53  1  0  0  0  0
 10 30  1  0  0  0  0
 10 55  1  0  0  0  0
 11 32  1  0  0  0  0
 11 56  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102068587

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.08
19 0.09
2 -0.36
20 -0.15
21 0.42
22 0.06
23 0.08
24 0.08
25 0.14
26 -0.15
27 -0.14
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.15
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.45
53 0.45
54 0.15
55 0.45
56 0.45
6 -0.68
7 -0.53
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
1 8 acceptor
1 9 donor
6 1 12 13 14 15 16 rings
6 18 19 20 23 24 26 rings
6 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
357

> <PUBCHEM_CONFORMER_ID>
0615716B00000001

> <PUBCHEM_MMFF94_ENERGY>
97.3466

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.423

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18129388111648910417
10764073 3 13325996911439804237
10871710 139 18334289860232781539
12788726 201 18260537953131005282
13383668 90 17845670238887426326
13615921 28 17975704101377904815
13761468 95 17971475101038654140
14068700 675 18198051672300544351
14294032 229 18341895143713196289
14395042 70 17046872588434002089
14840074 17 18040729038682590485
14910302 57 18131356310725343590
14955137 171 18122627421267737619
15021287 119 17168699718959348722
151778 21 17764031267953057081
20600515 1 17618181394326726547
20642791 239 17460295866942827543
21033650 10 18338535088071747978
21987440 362 17180529175362574620
238 59 16672706552455123365
3610482 184 18042712588435493860
469060 322 17312823766524126521
508706 21 18271536346743567630
5252454 2 18269271253425300552
57527295 17 17260763257497834279
57527306 92 17967816067948307025
581034 39 18337680719870332662
6287921 2 17762342405650970081
6608658 132 18408038519970016814

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
10.27
5.79
2.24
21.75
2.2
-0.45
-0.22
-1.11
-9.37
-0.99
-0.34
0.37
-2.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1270.786

> <PUBCHEM_SHAPE_VOLUME>
327.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$