129626609
  -OEChem-09042101543D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.4809    1.9610   -0.0317 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.6894    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    2.5085    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    0.4621   -0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -1.7957    0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    2.6715    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    1.8346    1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    2.6743   -1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -0.7329    0.0531 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0744   -0.9261   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -1.3853   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    0.2731    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -1.4913   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    1.3034    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.4562   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -2.6248    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.5546   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -2.7230    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -1.6880    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -1.0826    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.8742   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -1.8794    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742   -2.3950   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -0.8255   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    0.5898   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0911    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    0.4172   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -3.4370    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -3.6114    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -2.6453    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    3.5956    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129626609

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.67
11 0.14
12 0.06
13 -0.14
14 0.66
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.43
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.45
31 0.5
4 -0.27
5 -0.53
6 -0.68
7 -0.65
8 -0.65
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion
5 2 9 10 12 14 rings
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14

> <PUBCHEM_CONFORMER_ID>
07B9F1F100000001

> <PUBCHEM_MMFF94_ENERGY>
36.9396

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412543236753270398
10670039 82 18190752027995713132
11221954 11 18272092669108152980
11370993 70 18338792299813098988
11615756 256 18412267250713147948
12173636 292 18338230569894134166
122479 349 18413386514631585910
12403260 363 18340190951902995350
12633257 1 18263354803247785608
12769317 202 17834097668182810317
13140716 1 18337671902006860178
13965767 371 17679297473125416644
14123250 116 17773322231660716065
14787075 74 18272645724132475633
15163728 17 14618027377156674331
15806764 133 18057913301850028878
17834072 32 18340206284740959240
18186145 218 18059868237851005358
18219364 16 18267314127007164161
19049666 15 18340213994555629638
20304884 271 18341049623038752686
20510252 161 18410856602774507819
20621476 13 17254826477990277365
21524375 3 18267864986659276279
21652331 79 18267584796146513370
22182937 141 18341618074940349337
22749437 52 18413103957518600584
23227448 37 18412543176502467509
23402539 116 18339917229563956127
23419403 2 16747875193164557287
23557571 272 18340780341506149526
23559900 14 18270961220605178462
23845131 108 18047200653150512193
3187 122 18115303509420652101
3524813 1 17986388013020884472
474 4 18198339542246298497
5104073 3 18336254696623564688
526903 126 18341892940231403609
57003041 12 18338244769261502643
6049 1 18129122081337899838
7097593 13 17970045778756368722
81228 2 18189356669892349175
84936 182 17617090313846164229
9709674 26 18342739615714089854

> <PUBCHEM_SHAPE_MULTIPOLES>
353.78
7.9
3.45
0.92
6.04
0.98
-0.01
3.76
1.26
-2.6
0.36
-0.22
0.05
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.985

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$