3086599
  -OEChem-04262423073D

 65 68  0     1  0  0  0  0  0999 V2000
   -3.3307   -1.3376   -1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -2.0610    1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -3.2136    2.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877   -1.9652   -1.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608   -4.8174   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382   -3.3043   -0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173    0.8328   -0.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7061   -3.7968    0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598    2.5312   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234    2.0643   -0.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    4.4695    0.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    3.5821   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    5.4147    0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -1.2369    1.1459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4272   -0.5441   -0.2067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5376   -2.0891    1.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7437   -2.4725   -0.2336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1788   -2.7021   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.9707   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    1.2232   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742    3.0111    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    4.2999    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0813   -4.2183   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    3.3575   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8443   -3.3176   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    2.5214   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    3.0621    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    1.9759   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -0.0194   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    1.5604   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    1.4132    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   -1.0932   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    0.5563   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764    0.4091    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604   -2.5078   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -3.5583   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -0.5635    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -0.5005   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817   -1.4940    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -3.3451   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -1.4711    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -2.8847    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512    0.5194   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089   -4.3404    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0753   -5.2512   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5328   -4.2074    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    4.5481    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8757   -3.6872   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619   -3.3555   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295   -2.2883   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.9678   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    1.8106    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    3.7668   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    3.6575    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    6.3411    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    5.2910    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661    2.0010   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    1.7385    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0347   -0.9137   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -1.0176    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.2293   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067   -0.0333    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958   -2.6089   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857   -2.7037    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0776   -5.4871   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  2  0  0  0  0
  5 36  1  0  0  0  0
  5 65  1  0  0  0  0
  6 36  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 44  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 19  2  0  0  0  0
 10 24  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 24  1  0  0  0  0
 12 26  1  0  0  0  0
 12 47  1  0  0  0  0
 13 22  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 33  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  2  0  0  0  0
 31 58  1  0  0  0  0
 32 35  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3086599

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
140
173
41
150
25
177
28
124
169
119
160
69
33
78
123
56
130
34
14
159
86
40
58
6
13
120
80
178
101
166
126
55
114
153
65
39
92
152
131
180
149
172
127
61
108
11
112
105
82
135
147
53
42
118
168
45
74
117
26
151
88
67
59
115
17
87
84
139
179
162
143
48
148
2
132
110
136
16
27
52
44
175
46
35
109
3
146
171
106
72
93
22
75
163
122
156
70
183
121
113
9
165
5
50
47
24
142
7
76
145
99
81
94
158
71
12
90
138
170
51
54
31
104
154
77
111
91
79
62
29
73
97
15
89
107
49
174
38
37
116
20
182
83
95
19
66
85
129
8
157
96
181
63
176
144
133
60
30
36
102
141
4
134
155
57
98
161
100
32
103
167
128
64
23
164
43
137
18
21
125
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.56
10 -0.57
11 -0.62
12 -0.87
13 -0.9
14 0.28
15 0.54
16 0.28
17 0.34
18 0.57
19 0.11
2 -0.68
20 0.04
21 0.23
22 0.41
23 0.3
24 0.72
26 0.37
27 0.14
28 -0.14
29 -0.14
3 -0.68
30 -0.15
31 -0.15
32 0.14
33 -0.15
34 -0.15
35 0.06
36 0.66
4 -0.57
41 0.4
42 0.4
43 0.15
44 0.37
47 0.4
5 -0.65
55 0.4
56 0.4
57 0.15
58 0.15
6 -0.57
61 0.15
62 0.15
65 0.5
7 0.05
8 -0.73
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 12 donor
1 13 cation
1 13 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 5 6 36 anion
3 7 9 20 cation
4 10 11 12 24 cation
5 1 14 15 16 17 rings
5 7 9 19 20 21 rings
6 10 11 19 21 22 24 rings
6 28 29 30 31 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
18

> <PUBCHEM_CONFORMER_ID>
002F190700000001

> <PUBCHEM_MMFF94_ENERGY>
88.4528

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.644

> <PUBCHEM_SHAPE_FINGERPRINT>
10209105 3 18411134762827899687
11331860 1 18339361839069850430
117089 54 18410578384068920006
11828042 163 18337944616500852365
1200032 147 8178650156387323153
1361 4 18410295801153937052
13782708 43 17917428782314362688
14347332 77 18411419552643422520
14866123 147 18410862075238362201
15230672 131 17974286513637192536
15419009 47 18121219784474905968
15728490 83 18334870436441790384
15927050 60 18337672993509308881
17492 89 18410856590438582740
19301679 30 18341333404339074541
19304671 126 11963660102966188634
19311894 1 18337674114016147680
20609170 109 13396904363883765573
208703 8 18410003352145453390
21133410 58 17907854355862911615
23569914 152 18054476293569338789
23569943 247 18341334496026483883
44062 13 18410858746232623016
44880168 125 18264211322816950784
6201320 77 17243043360410799427

> <PUBCHEM_SHAPE_MULTIPOLES>
670.78
23.88
8.02
1.08
30.53
1.28
0.2
-36.99
-3.95
-4.36
-0.02
-0.24
-0.58
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1438.201

> <PUBCHEM_SHAPE_VOLUME>
365.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$