7015684
  -OEChem-06042102473D

 40 39  0     1  0  0  0  0  0999 V2000
    1.3257   -2.4282    1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    2.8151   -0.6005 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8305    1.8543    1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    2.0504   -1.0205 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1613   -0.2279   -1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -1.6869   -0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144    0.4589   -1.1072 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3660    2.0576    1.0680 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7820   -1.0165   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901   -0.6643    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.3113    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859    0.6510    0.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9141   -2.7022   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -0.3794    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    0.8267    0.7491 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0708   -0.4525   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -1.6306    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    1.9000    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    0.8857   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.2004   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -1.1415   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163   -1.4869    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -0.5993    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -3.1296    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -2.1886    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    0.8331    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -2.8688   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -3.6359   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -1.3032    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.3678    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288    0.7868    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    0.4554   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -0.5466   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.9748   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657    0.3220   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930    1.2800   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0419   -0.3556   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    2.8830    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    2.2521    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    1.9841    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 15  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  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
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  CHG  4   2  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
7015684

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
12 0.4
13 0.3
15 0.4
16 0.06
17 0.57
18 0.91
19 0.91
2 -0.9
3 -0.9
34 0.37
35 0.45
36 0.45
37 0.45
38 0.45
39 0.45
4 -0.9
40 0.45
5 -0.9
6 -0.73
7 -0.85
8 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 2 3 18 anion
3 4 5 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
006B0D0400000001

> <PUBCHEM_MMFF94_ENERGY>
21.2278

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.008

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272085002665369731
10670039 82 18411982498538961220
10759866 29 18336546027812078890
12596602 18 17312819398890436259
12633257 1 15285652017930006926
13994607 96 18412539947029933151
14123255 352 18335420166628298895
14123255 52 18412822482288714915
1420 369 8646773313048510763
14251752 14 18412552020530849710
14251757 17 17917725590725129664
14251764 30 12462704318751388197
14251764 38 18194679259732269433
14251764 75 18124605184787719289
146900 427 13407091322594727302
14848178 5 9799695878686210330
17834072 32 18341895160608066081
20621476 91 7997685329948419236
21734292 116 18267864063215356048
2838139 119 18341884186697501803
32948 21 18272377507714377254
6299153 45 18335413531663475954
633830 44 18334572495183562790
7808743 9 18410855494535606947

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
13.06
3.15
1.09
3.51
0.01
0
-9.29
2.42
-1.65
0.04
0.56
-0.11
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.58

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
