18653118
  -OEChem-12232223483D

 39 39  0     1  0  0  0  0  0999 V2000
    0.2635    0.6658    1.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -2.6145   -0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -3.9314    0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -0.9283   -0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    1.1398   -1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -0.3879   -0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    2.9552    0.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.5691    0.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3243    1.7779    0.0972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7587   -1.7199   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    2.0826    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    0.6384    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -0.5298   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    0.8839    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -2.8193    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.4985    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    0.5389   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    0.4071   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052    0.6011    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    1.6384   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    1.6694   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -1.4843    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    1.5555   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -1.8750   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -2.6273   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    2.4128    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    2.9179    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -0.3405   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    1.1586    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    0.0587    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    2.7925   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    3.7520   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -1.3239    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    0.5274   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    0.6258    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    2.4706   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    2.5258   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -3.4466   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -1.2252   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18653118

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.14
12 0.57
13 -0.14
14 0.06
15 0.66
16 -0.15
17 -0.15
18 0.66
19 -0.15
2 -0.65
20 -0.15
21 -0.15
28 0.37
3 -0.57
31 0.36
32 0.36
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
39 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 15 anion
3 4 5 18 anion
6 13 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
011C9FBE00000001

> <PUBCHEM_MMFF94_ENERGY>
35.1649

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.941

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18337684065734271477
12035759 4 18198628730962940160
12592029 89 18408042896642061579
12895836 83 17970085511440581164
13464514 151 18341613664082678751
13544592 145 18272375295621557844
14251751 93 18339354270861896043
14251752 14 18334862697665161644
14251757 17 18130799952971409742
14251757 5 18192727841257241260
14790565 3 18410583867972361440
17093844 170 18341325622491551064
18186145 218 18272650190196661688
19591789 44 18410011065468789063
19784866 34 18411978031462003175
19784866 9 18339642231096688707
20832881 197 17988648450182561360
21524375 3 18271521022199592895
23419403 2 17609818255540489403
23566358 2 17910674267926675260
25 1 18411980256260285287
3323516 105 18411421682862500110
350125 39 18339646754167087379
59755656 215 18410291437171843191
633830 44 18131063857284638429
7226269 152 18059847385853271304
7399639 24 17047946201529561496
81228 2 17402032891842239355
9709674 26 17911516816135361966
9882013 296 12251898200498563428

> <PUBCHEM_SHAPE_MULTIPOLES>
392.86
8.24
3.38
1.2
0.01
2.63
0.02
-4.05
-1.38
-0.73
0.22
-0.12
-0.36
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.349

> <PUBCHEM_SHAPE_VOLUME>
225.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$