67132368
  -OEChem-04192423593D

 74 78  0     1  0  0  0  0  0999 V2000
   -4.3568   -0.8769   -0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -2.2819    2.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    1.7778    0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    3.7823   -1.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -0.1027    0.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -1.8045    0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    4.1593   -0.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9590    2.4845   -1.9896 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2278    3.0696    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    1.3960   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.7419    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   -0.4170    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606    5.4903    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.1092   -3.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -1.6854    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -2.7605    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -2.4530   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -1.0751   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -1.9588    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    1.2032    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -2.0148    0.5818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0154   -4.0975   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -3.4464   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -3.1707   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    1.9257   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    1.7417    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -5.0875   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -0.7344    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -4.7609   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    3.1869   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    3.0028    1.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -4.4678   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.1980    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.4883   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    3.7254    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    1.3767    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    0.6901   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    1.6227    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    4.3063   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    2.5787   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    2.9868    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    3.3727    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    0.4646   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    1.2253   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    3.7215   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    0.4394    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    1.1463    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    5.4156    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    5.8139    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    6.2752   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    2.0249   -2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    2.8621   -3.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    1.1486   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -2.3058    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -4.3967    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -1.5318   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -3.2168   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284   -3.3407    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -2.9610   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    1.5273   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    1.1823    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -6.1134   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -5.5282   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -4.7037    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -5.2980   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -4.4119   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    3.7511   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    3.4194    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.0195    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -1.1617   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    4.7073    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    2.1039    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603    0.8862   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980    2.5417   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 45  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 56  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 15  2  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 54  1  0  0  0  0
 22 27  1  0  0  0  0
 22 55  1  0  0  0  0
 23 29  1  0  0  0  0
 23 57  1  0  0  0  0
 24 32  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 30  1  0  0  0  0
 25 60  1  0  0  0  0
 26 31  2  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 63  1  0  0  0  0
 30 35  2  0  0  0  0
 30 67  1  0  0  0  0
 31 35  1  0  0  0  0
 31 68  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 36  1  0  0  0  0
 33 69  1  0  0  0  0
 34 37  2  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 38  2  0  0  0  0
 36 72  1  0  0  0  0
 37 38  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67132368

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
196
36
57
143
8
89
92
77
118
63
58
122
96
111
195
34
159
166
62
33
167
141
81
32
147
38
101
185
103
86
125
158
154
113
120
46
155
199
108
106
59
153
35
142
20
60
105
140
27
184
121
53
88
197
168
76
110
190
172
45
71
26
90
74
17
13
80
94
67
55
95
41
145
18
194
47
130
84
52
152
97
127
171
48
21
135
179
82
61
78
100
79
169
93
56
146
29
173
25
75
183
22
170
126
2
19
161
64
68
139
191
114
144
156
30
131
138
44
15
40
1
107
174
112
193
7
188
72
157
192
149
164
49
162
198
28
128
5
16
189
12
99
115
91
132
4
69
136
51
117
178
24
37
160
181
177
163
43
11
104
182
10
42
123
9
134
70
66
186
124
201
83
109
98
180
54
102
129
50
87
175
150
119
176
6
187
151
39
116
85
200
133
65
165
23
73
148
31
137
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.57
10 0.27
11 0.41
12 -0.03
15 -0.01
16 0.03
17 0.09
18 0.54
19 0.62
2 -0.57
20 0.12
21 0.44
22 -0.15
23 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.14
29 -0.15
3 -0.81
30 -0.15
31 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.9
45 0.36
5 -0.29
55 0.15
56 0.37
57 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
67 0.15
68 0.15
69 0.15
7 0.27
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 cation
1 32 hydrophobe
1 4 cation
1 4 donor
1 6 donor
6 16 17 22 23 27 29 rings
6 20 25 26 30 31 35 rings
6 28 33 34 36 37 38 rings
6 3 4 7 8 9 10 rings
6 5 12 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04005BD000000003

> <PUBCHEM_MMFF94_ENERGY>
119.3733

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.921

> <PUBCHEM_SHAPE_FINGERPRINT>
11285246 1 17689472632849087060
11513181 2 18269559329983191734
11578080 2 14402978368312901179
12156800 1 14425655809195903076
13140716 1 17905334274942497259
140371 6 18266175209002063466
14068700 675 18122328349017866508
144659 178 18123183769144151168
14790565 3 18197498416098918065
14840074 17 17974865977128281441
14955137 171 18120674456429506465
15297060 5 18057327184478756352
15420108 30 18337667491154945425
15484559 13 15440403589789075532
15968369 153 17904787787313521400
15968369 26 16682011169516129907
161222 10 18337403672746279198
20764821 26 18118383069627875644
21703447 108 17622448658957436492
23559900 14 17981030122712291873
25265897 201 17914927307572798358
350125 39 18410858750964979217
463206 1 18336272361112194748
57527306 92 16809300114877672566

> <PUBCHEM_SHAPE_MULTIPOLES>
750.36
9.23
8.01
1.74
6.01
2.29
0.42
-1.64
-0.04
-4.48
1.54
0.42
-0.9
-2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1621.698

> <PUBCHEM_SHAPE_VOLUME>
409.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$