87691
  -OEChem-09272321023D

 53 55  0     1  0  0  0  0  0999 V2000
    0.4623   -0.2234   -0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.1972    1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    3.3110   -1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    0.7696   -0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -2.6825    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -2.8870   -0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   -1.9805   -1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   -0.5443    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -2.4870    1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.1502   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.2745   -0.1103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5296    0.2926   -0.5504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1785    2.3728    0.6530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4173    2.5691   -0.2248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8197    1.1464   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    0.5826    0.6949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6572   -0.8579    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    3.6439    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -0.3025    0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8615   -1.0085    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -1.6490   -0.2410 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8811   -1.7547    0.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6236   -0.5111   -0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9388    0.7627    0.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6956   -1.8697    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    2.0172   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -2.9374   -1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    1.7079   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.0939   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    1.9982    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    3.0960    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    1.1055   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    0.7796    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325    1.3628    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    4.0091   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    4.4383    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    3.4715    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -0.2461    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -1.7848    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -1.8058   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    3.3783   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -1.9207    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -0.5286   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    0.8266    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    2.0330   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    2.0989   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -2.5629    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -3.6679   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    0.1026   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    3.9360   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286   -2.9298   -2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8983   -2.6640   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337   -3.9399   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 47  1  0  0  0  0
  6 22  1  0  0  0  0
  6 48  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  1  0  0  0  0
  8 49  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87691

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.68
12 0.14
14 0.28
16 0.56
17 -0.12
19 0.56
2 -0.36
20 -0.07
21 0.28
22 0.28
23 0.28
24 0.28
25 0.71
26 0.28
27 0.28
3 -0.68
39 0.15
4 -0.56
41 0.4
47 0.4
48 0.4
49 0.4
5 -0.68
50 0.4
6 -0.68
7 -0.43
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 8 donor
1 9 acceptor
5 11 12 13 14 15 rings
6 2 11 12 16 17 20 rings
6 4 19 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
0001568B00000002

> <PUBCHEM_MMFF94_ENERGY>
78.2143

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.552

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18264218078910738176
10616163 171 18340487772576133071
10670039 82 18117014350073050932
11405975 8 18337392630448534448
11578080 2 17631434796256320713
12403260 363 18408601474919960570
12553582 1 18267296720085260971
12633257 1 17897723172366608560
12788726 201 18335690625504817891
13224815 77 18411709789701271370
13583140 156 17774428417899336410
13631057 29 18342452664237273670
13690498 29 18268453268577983014
13911987 19 17757845797845548100
13944108 23 16241230620211121916
14251764 38 18260832609552400844
14790565 3 18052260596977592361
14840074 17 18058176213957123671
15064981 194 18264225646443387781
17349148 13 17894633681772821488
17492 89 18411421696138409102
17844677 252 18411707577866973508
19930381 70 18195528314405668048
200 152 18410294739315826562
20681677 76 18410578379399127064
21033648 144 18337948983485956132
21049683 271 17830460836342483413
21065198 57 18338519616987383980
21709351 56 18410856538892966686
221490 88 18410862049198993482
22393880 68 18338241457994893094
23227448 37 18336828572193447925
23352939 185 18128822022411966481
23557571 272 18410862052929341419
23558518 356 18040446494058134497
23559900 14 18268706122145249106
25265897 201 17840613416900696549
4214541 1 18337111159645679388
44062 13 18267869388911382654
463206 1 18194966472596019999
497634 4 17703243895891166929
5104073 3 18410573955645902106
5283173 99 18260540109167723357
57527585 103 17169577257069572201
6913067 236 18196076966312026312
70251023 43 18125147489143986863
9709674 26 18268714909226551318

> <PUBCHEM_SHAPE_MULTIPOLES>
496.95
11.35
4.2
1.14
9.36
1.52
0.11
-3.95
-2.99
-2.58
-0.53
-1.19
-0.2
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1042.373

> <PUBCHEM_SHAPE_VOLUME>
276.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$