71152164
  -OEChem-04262410353D

 42 42  0     1  0  0  0  0  0999 V2000
    4.4376   -1.1476    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -0.7138   -1.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872    0.3919   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -1.0354    1.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -0.5604   -0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0803   -1.3894    0.5035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4433   -0.9379    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -0.2478   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    0.9430   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120   -2.9232    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800   -0.6443    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -1.0376   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.5040   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    1.7919   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.4689    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    0.1011   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    3.1667   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    2.8435    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    3.6924    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -0.2581    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -0.8098   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.1529    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -0.6883    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -2.0168    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -0.4815   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    0.8384   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -3.3939    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -3.2364    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -1.7253    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -0.4521    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -3.2834   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -4.5934   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -3.1219   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    1.3968   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.8566    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895    1.1817   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -0.1496   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.8275   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    3.2544    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    4.7629    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198   -0.9310    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3579    0.1612   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 41  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71152164

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
12 0.66
14 -0.15
15 -0.15
16 0.06
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.66
3 -0.65
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.5
42 0.5
5 0.14
6 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 2 12 anion
3 3 4 20 anion
6 9 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
043DB22400000001

> <PUBCHEM_MMFF94_ENERGY>
38.5719

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18410016563733751635
12035758 1 18264750203952558664
12553582 1 18339911628551893358
12616971 3 17989211473725192451
13140716 1 18266454493529382130
13899415 154 18411146826915760614
14170010 4 18412822516611380753
15420108 30 18054205886079874488
15664445 248 18199485306766970606
1601671 61 18340770329847334630
17492 54 18116455755152429756
17844677 252 18411142446618740001
18785283 64 18262519324302027365
20369508 70 18410575089148015367
21041028 32 18341326712838607957
22289505 5 18261949648783021447
2255824 54 18339644545931054350
23558518 356 17906160003827670630
23559900 14 18408321112302888883
283562 15 18047760295731747602
3060560 45 18343585148650942598
3421961 26 18408881828435550625
495365 180 18341329015172498897
5104073 3 18336835294719106475
54040823 5 18261114041273685178
5895379 119 15984006764257008281
6443956 14 18411702071397140020
7364860 26 18339642338275808952
7495541 125 18114184155012248819
81228 2 17974864860805419560

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
9.73
4.08
1.09
23.14
1.56
0.03
-3.04
-0.84
-5.28
0.35
-0.44
0.23
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.782

> <PUBCHEM_SHAPE_VOLUME>
226.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$