71312901
  -OEChem-05092413263D

 40 40  0     1  0  0  0  0  0999 V2000
   -0.9363   -0.6844   -0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    1.9842    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -0.8141    1.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.2648   -2.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    0.2658   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -1.3281    0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    2.0392    0.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -0.5885    1.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -1.6301   -0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.6429    0.5743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4545   -0.3022   -0.6022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2146    0.3943    1.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2997    0.2930    0.1058 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2622   -0.3363   -1.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6547   -0.1147    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -2.0248    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    2.5609    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -3.4455    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    3.9583   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498   -0.0314    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9031    0.4263   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    0.4910    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    0.0543   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    1.2100    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    1.2606   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    0.6482   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    0.4054    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -1.1986    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -2.2745    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -0.7064    2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -0.9884   -3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -4.1014    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -3.7880    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -3.4959    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    4.5545    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    4.4148   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    3.9380   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    1.5090   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9261    0.1835   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6851   -0.0878   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71312901

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.3
12 0.28
13 0.28
14 0.56
15 0.28
16 0.57
17 0.66
18 0.06
19 0.06
2 -0.43
20 0.66
21 0.06
29 0.37
3 -0.68
30 0.4
31 0.4
4 -0.68
5 -0.43
6 -0.57
7 -0.57
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0440260500000001

> <PUBCHEM_MMFF94_ENERGY>
36.8107

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.797

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 18060126665795433222
10759866 29 18127966615018499455
11405975 8 18410580557364069945
12173636 292 17401484248472496652
12592029 89 18340772653678103000
12644460 14 18341900709405034808
12730499 353 18264220277717696465
12930653 34 17903081366805768419
13134695 92 18336544915325696380
13583140 156 18335993063831674099
13955234 65 18411139181520689353
16945 1 18410849975829588140
17349148 13 17560802087498955491
17876694 64 17845378739003073648
1813 80 18058174916840076990
18222031 100 18059573516841680694
18785283 64 18188769569400931096
20369508 70 18335139756719341475
20473742 2 18408880737355537014
20645477 70 18201166515748772903
20832881 197 18042967571342149363
21452121 103 18334849537416140897
21524375 3 17985837153226645880
23419403 2 18042387072247159412
23558518 356 17193742508482635728
23559900 14 18335420183623454595
25147074 1 17773860055933961135
3286 77 18187647946838247855
394222 165 18058455463908270048
465052 167 18273215262017362903
474 4 18266178511847614944
77188 2 18192992626206901392
81539 233 18267871751174822909
8272917 22 18410294748153590048
9841814 1 18340781337822445911
9999458 23 18335138708662782390

> <PUBCHEM_SHAPE_MULTIPOLES>
380.23
9.1
3.31
1.44
16.5
1.88
0.54
-1.11
-0.42
-6.72
-0.14
0.34
-0.52
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.139

> <PUBCHEM_SHAPE_VOLUME>
219.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$