131751609
  -OEChem-09042106223D

 56 57  0     1  0  0  0  0  0999 V2000
   -4.2213    0.8681    1.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -0.3831   -0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -2.0105    0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    0.0246    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    0.3074   -0.9223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6185   -0.1428    0.5410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9321   -0.9854    0.6540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1759    0.9883   -0.9356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2713   -0.9357   -1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    1.0356    1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -2.1469   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -1.7153   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    1.3543   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    1.7178    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    2.0993    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.0384   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -1.5993    2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -0.1614    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    0.7401   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    3.3521   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.1540   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.8054    0.6886 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7788   -0.3327   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -1.1534    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -0.8405    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    1.4273   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -1.6424   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.6417   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    0.6996    2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.8208    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -2.6785   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -2.8863   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -2.6110   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -1.1347   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    2.2415   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.9607   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    1.7002   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    1.0427    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    2.5951    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -0.7513   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.4602    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -2.2085    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -2.2513    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -0.8516    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    1.5410   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    1.2358   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    3.6196   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    4.1374    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.4187    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.1273    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -0.9716   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173    0.1516   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.6211    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881   -1.8700    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -2.3609    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785   -0.2444    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 49  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  1  0  0  0  0
  3 55  1  0  0  0  0
  4 24  1  0  0  0  0
  4 56  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751609

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
14 0.14
15 -0.28
18 0.66
19 0.14
2 -0.57
20 -0.3
21 -0.28
22 0.42
23 -0.3
24 0.28
3 -0.68
4 -0.68
47 0.15
48 0.15
49 0.5
51 0.15
52 0.15
55 0.4
56 0.4
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
3 1 2 18 anion
6 5 6 7 9 11 12 rings
6 5 6 8 10 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
07DA5EB900000001

> <PUBCHEM_MMFF94_ENERGY>
69.3436

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.815

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 15840411774947961288
11045977 3 16200155378584165074
11370993 144 15697732419522951470
11552529 35 15840971395531497678
11578080 2 18199169832418733377
121448 382 11819279987462686613
12553582 1 18411704292211886510
12596602 18 16702300156967229934
12633257 1 18057346031301867227
12714826 92 18334859402665681556
12788726 201 18262530186533119620
13224815 77 18413387623197339398
13544653 18 18260828211378867118
14251751 18 17603584158034378362
14251757 17 16009016247015244242
14251764 30 16298682662830775689
14341114 328 17917987313553369930
15375462 189 18338525243294341110
16945 1 16837684364315409365
17349148 13 17131842001304211757
17980427 23 16558745758739989541
1813 80 18413112775160247708
18222031 100 18272660055936955492
200 152 17822009792318459728
20600515 1 17917722308932805012
20775530 9 17392218590660022690
21033648 29 17059787610884528017
21250096 35 18334860519509892560
21475661 188 13396698617817890202
21756936 100 13542164127407158326
21857420 4 11185293637572782942
23198884 109 7997968003453289266
23227448 37 11815890154675409433
23366157 5 18050005794169098004
23559900 14 17604151552757146876
2838139 119 12462738252686763155
3004659 81 17385727980874719234
314173 85 18342460335512808748
339767 52 18413386544754593586
392239 28 18129082555344367898
463206 1 18113617919519915106
5104073 3 17914910957333902851
9709674 26 14851899096542106814

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
10.49
2.38
1.9
12.74
1.19
0.01
-5.18
2.68
-0.41
0.13
-0.34
-0.36
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.879

> <PUBCHEM_SHAPE_VOLUME>
268.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$