65061653
  -OEChem-04232405123D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.7620    1.6625    0.8993 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -2.5532    0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -2.7449   -0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    1.2653    0.1303 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2062    0.0506   -1.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    1.8101   -0.6653 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0986    0.0007   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -0.8432    0.6046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7361    2.2287    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    1.0959   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    1.7452   -2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -1.1773    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    3.5516    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -2.1371   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    0.4098    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -0.3546   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    0.1241    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -1.4430   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.9583    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -1.7330   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    2.8602   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.6195   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.1437   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.3008    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.8458    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    2.4022   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    2.2634   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    2.2555   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    0.7320   -2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -1.6941    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -0.2759    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -1.8388    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    4.1928    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    3.4132    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    4.1143    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    0.7246    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -2.0548   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8139   -1.1966    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -2.5711   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -3.3847    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65061653

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.2
14 0.66
15 0.04
16 0.23
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.81
40 0.5
5 -0.57
6 0.45
7 0.27
8 0.06
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 14 anion
5 1 5 10 15 16 rings
6 15 16 17 18 19 20 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>
03E0C31500000002

> <PUBCHEM_MMFF94_ENERGY>
38.7044

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.725

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18335687356734681309
12107183 9 18126859200846058417
12363563 72 17894627011535870562
12403259 327 16630520726618005411
12553582 1 18341613668493879342
12596599 1 18267022756404639834
12633257 1 17988937621703567793
13533116 47 18339082696243790795
13583140 156 18270671086816306173
14251764 30 17986404295648611894
14252887 29 18114178695982201881
14863182 85 18117563044470197388
15142526 21 17337866479619289953
15375462 189 18129102389018212561
17492 89 18411702119032677163
17818456 19 18268719316454328025
1813 80 18115319877187427343
20291156 8 18336547122938951227
20600515 1 17977956683013125812
20645477 70 18262783168743917511
21421861 104 18272385186509156633
21731516 1 18042679516401414962
2255824 54 18192157207364792748
23559900 14 18343013389613829121
3421961 26 18409729573275071674
4463277 69 18334289877375656303
458136 41 18192153913436138780
474 4 17907296911714749825
5104073 3 18271259304473208843
5486654 36 18265059032879417730
59755656 520 17764015166886308600
6287921 2 18201994443572630786
7097593 13 18273217473635051617
7364860 26 18340205288651229976
7970288 3 18261956249948516683
9709674 26 18261113023503131331

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
8.63
3.34
1.43
5.93
0.28
0.18
-5.61
-1.83
-4.65
-0.14
-0.1
0.21
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.899

> <PUBCHEM_SHAPE_VOLUME>
230.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$