9966640
  -OEChem-04252413413D

 56 55  0     1  0  0  0  0  0999 V2000
   -3.2364   -3.5183    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337   -1.5839    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479    0.0240   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191    0.0939    1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -2.3466   -0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -1.8347   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661   -2.4875   -0.3153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4998   -1.8147   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139   -1.2119    0.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6423   -1.2994    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -1.2525   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -0.0731   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -0.7362    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    1.1301    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854   -0.5961   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    2.3414    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    3.5992   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    2.1639    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    3.8074   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    2.7164   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710   -0.1252    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    3.0036   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -3.3339   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -1.6917   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -0.8196    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -2.4613    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -2.8596   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -2.8271   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.1833   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.8792    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -1.9406    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -0.2944    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -2.2555   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -0.6075   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026   -0.4193   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.2137   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    0.2398    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -1.4090    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    1.1420    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -3.6227    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.5656   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    0.1254   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606    1.4625    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    2.4176    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    3.5511   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    4.4802    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645   -1.8653    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667    2.9525    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    4.7661   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    3.9116    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    2.5907   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    1.7583   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    3.9342   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    2.1918   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    3.0954    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637    0.3297    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 40  1  0  0  0  0
  2  9  1  0  0  0  0
  2 47  1  0  0  0  0
  3 21  1  0  0  0  0
  3 56  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 14 39  1  0  0  0  0
 15 21  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9966640

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
12 0.14
14 -0.29
15 0.06
16 0.14
18 -0.29
2 -0.68
21 0.66
3 -0.65
39 0.15
4 -0.57
40 0.4
47 0.4
48 0.15
56 0.5
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 21 anion
5 16 17 18 19 20 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0098143000000001

> <PUBCHEM_MMFF94_ENERGY>
13.6824

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.739

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18339079286097526472
10087517 78 18412541016117943814
10864689 126 17979921506224009484
11135609 187 17977095761747307197
128238 76 18407763634280662764
12838862 33 18266162964783525597
13561361 72 18340473531171728016
14251764 75 17480589248299199785
14466204 15 18408603656315363154
14765038 42 17915192217193308321
152267 14 18197776815736938391
155225 5 18197781007651730664
17627616 140 17974580396247478996
18336668 15 18187087269080977037
19930381 70 17114103825110976119
20721686 56 18265331892658141003
20765182 5 18412263900237867053
373842 8 18266738163556205752
445580 37 18411429406073697526
469060 322 17313387781972316228
552612 73 17987503975096519776
59567204 34 18411982451605946980

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
15.26
4.9
0.98
30.5
3.13
0.11
-2.44
3.93
-6.04
-0.35
0.32
-0.1
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.648

> <PUBCHEM_SHAPE_VOLUME>
267.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$