131750885
  -OEChem-09042102123D

 44 46  0     1  0  0  0  0  0999 V2000
   -1.7403    2.1969    0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    0.5269    0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120   -0.6557   -2.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903   -0.2366   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.7507   -2.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    2.9300    2.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    2.0019    0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -3.9769    1.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -4.3313   -0.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.1267   -1.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4886    0.6717   -0.4814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2304    0.7522   -1.5981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8455    1.3902    0.7130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6953    1.4674   -0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8304    2.3167    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    0.2941    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.9874   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    1.3730    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    1.0965    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.1641   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -1.2347   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -2.1043   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -0.0026   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    1.3268   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -2.5628    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -3.7120    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -0.9840   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.3874   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    0.1379   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    0.6635    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    2.2423   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964    1.7653    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716    3.1100    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193   -1.1547   -2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -0.8572    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.2479   -2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    3.5167    2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    2.3717    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -2.2307   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -2.5942   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   -0.7618   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5631    1.9185   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -2.1044    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -4.7355    1.6597 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 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 11  1  0  0  0  0
  4 35  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  8 44  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  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 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750885

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.08
17 0.03
18 -0.15
19 0.14
2 -0.36
21 -0.15
22 -0.18
23 -0.15
24 -0.01
25 -0.14
26 0.71
3 -0.68
34 0.4
35 0.4
36 0.4
37 0.4
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.15
43 0.15
44 0.5
5 -0.68
6 -0.68
7 -0.28
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
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 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 26 anion
5 7 19 20 23 24 rings
6 1 10 11 12 13 14 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07DA5BE500000001

> <PUBCHEM_MMFF94_ENERGY>
74.4767

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.496

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18337968821559431824
121448 382 18266719390174501070
12156800 1 17902834973164337871
12160290 23 18121471786816604970
12788726 201 18271231837593328507
13032168 30 18341886420518443039
13583140 156 17615702734736137401
14468879 13 17315336047846969069
14787075 74 18270956946911726231
14790565 3 18339931415614100768
15209289 33 18342735213103416872
17357779 13 17761194910390555470
17492 54 17897416567463071823
17980427 23 16009032748115715303
19319366 153 18128541453203928529
20739085 24 18045800991596069064
20775438 99 15896115455213061039
21033648 144 18263352754949923084
21033648 29 18188190045332764892
21033650 10 17630914675769989384
21641784 216 17463419657076524998
22182313 1 18057624221040215822
23419403 2 17413302830123654250
23557571 272 18193562387936672182
23559900 14 18411978092788751642
238 59 17683208440465194799
23845131 108 18263090929179098651
392239 28 18340782523887353091
4340502 62 18266757813179090089
469060 322 16660643020202980699
56638632 10 16044492358973854617
59755656 520 18408610236516217574
633830 44 18200314295347380460
7097593 13 17547579175921660225
7237137 82 18044948015717828028
81228 2 17898288565829659474
9709674 26 18343586274406790014
9925002 15 17678750157021531014

> <PUBCHEM_SHAPE_MULTIPOLES>
482.24
9.16
4.11
1.63
8.91
5.39
0.39
-6.09
-0.44
-2.85
-1.94
-2.43
-0.56
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.148

> <PUBCHEM_SHAPE_VOLUME>
262.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$