6426901
  -OEChem-09232115463D

 40 39  0     1  0  0  0  0  0999 V2000
   -0.5477   -0.4022    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    1.0226   -1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    3.4208    0.6818 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6444    2.0799   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -2.0165    0.2438 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7930   -0.5871    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    0.1851   -0.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4478   -2.6723    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -2.1605   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -2.7907    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    1.6793    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -0.5786   -0.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6090    0.1180   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    0.4083    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    2.4639   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -1.2574   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    1.0875    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.1776    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -0.5519    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.0988   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -2.5132   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -3.7550    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -2.3356    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -1.5848   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -3.2217   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -1.8154   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -3.8330    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -2.3272    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -2.7251    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    1.7910    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    2.2390   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -1.3551    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -0.1238    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    1.1817   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -1.9536   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991   -1.8231   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.5270   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.3476    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    1.7287    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    1.7162    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  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 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6426901

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.06
13 0.66
15 0.91
2 -0.57
3 -0.9
4 -0.9
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0062111500000005

> <PUBCHEM_MMFF94_ENERGY>
47.5717

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18264479758214369836
12532896 13 17762048144556586908
12553582 1 18194404381435441823
13533116 47 18336275596040188123
14178342 30 17987507118395446527
14817 1 14617087449069594838
15309172 13 18046060729431960829
15375462 189 18190188883898064939
15842332 3 18131350826114909535
16945 1 18333724715171302798
1813 80 18125729989023681206
20097449 115 18193553363930405594
201361 129 18341907323897809353
20379382 53 18409173190437597637
20645477 70 18189035608455051871
20671657 1 18340204188928527626
20711985 327 18267012873727271098
20711985 344 17332801652446314766
21041028 32 18193844734227241392
21061003 4 18191020106145941843
21501502 16 18341610438831303839
21524375 3 18123744524600840628
2255824 54 18410575076200206095
23419403 2 17462525539295793030
23557571 272 17691112748395963486
23598291 2 18273219673122193133
2748010 2 18049702041465294654
305870 269 18339364179230336649
31174 14 18333735689181846811
312423 11 18201726163125616079
352729 6 17616815869398191851
4175511 71 18054526715641646689
458136 41 18189070839470380872
6049 1 17749389222451954941
633830 44 18127423464585075549
6992083 37 17984983692001256339
7364860 26 18412544318731438700
7615 1 18202557385220544693
81228 2 17401476053584815696

> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
5.92
3.62
1.32
4.82
1.47
-0.02
-1.1
-0.66
-4.47
-0.29
0.55
-0.12
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.007

> <PUBCHEM_SHAPE_VOLUME>
198.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$