66904552
  -OEChem-04192416333D

 51 55  0     0  0  0  0  0  0999 V2000
    1.5217    1.6172    0.4827 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.2895   -0.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   -2.2281   -0.8256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -2.2124   -1.7415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -0.8463   -0.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -3.3584    0.2204 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    2.7465   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    3.0941   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    1.9420    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    3.1442   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    2.5554    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    0.3154    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    3.7301   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    2.5971    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -0.2823    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    3.1915    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    3.7552   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555   -1.5948   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.3702    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.5413   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -2.2260    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161   -0.2844    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949   -1.5840    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -1.6152   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -1.8670   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -3.1007   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -2.3378    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -1.1040    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126   -2.5866    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487    2.5233   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    3.6068    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    2.3382   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    4.0592   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    1.0414    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    2.6611    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    2.1654    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    4.1692   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    3.2147    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    4.2142   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    1.3833    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -3.2433   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    0.2156    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -3.1637   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   -2.1023    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -2.0600   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.5413   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -3.9271   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -0.2793    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697   -1.9107    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -3.6144    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -2.4326    3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  2  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5 25  2  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66904552

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.84
10 -0.14
11 -0.14
12 0.41
13 -0.15
14 -0.15
16 -0.15
17 -0.15
18 0.31
19 -0.15
2 -0.62
20 0.72
21 -0.15
22 -0.15
23 -0.15
24 0.51
25 0.17
26 0.16
27 0.17
28 0.16
29 0.14
3 -0.62
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.87
40 0.15
41 0.15
42 0.15
43 0.4
44 0.15
47 0.15
48 0.15
5 -0.62
6 -0.62
7 0.37
8 0.14
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 donor
1 5 acceptor
1 6 acceptor
4 2 3 4 20 cation
6 1 7 8 9 10 11 rings
6 10 11 13 14 16 17 rings
6 15 18 19 21 22 23 rings
6 2 3 12 15 18 20 rings
6 5 6 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03FCE1E800000003

> <PUBCHEM_MMFF94_ENERGY>
107.7529

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18047725149750256898
10190108 129 18120670268794545456
10688039 33 18335701675959551099
11014199 57 18339079422682483266
11135609 12 18334292102079512753
11387372 6 17255658817795679106
11421498 54 17971492924667447572
11578080 2 17129262525392188872
12156800 1 18125469490503571837
12422481 6 18199488618060181417
12633257 1 18194127536565689683
13140716 1 18270395113396620141
13402501 40 18199183993347219269
13965767 371 17560246966827829218
17138139 8 17123896814001892301
20587220 17 15981746035812813873
20739085 24 18123471849837890192
21041028 32 18337949111980884310
21421861 104 18194141795903844593
22182313 1 17845098372481489390
4409770 3 18339069381296462559
469060 322 17386002824305588342
5104073 3 18196913523875253746
513202 73 18338521842045064586
57091435 65 18050292758245420461
7097593 13 17909827978854662199

> <PUBCHEM_SHAPE_MULTIPOLES>
566.92
8.98
5.77
1.64
6.29
2.94
-0.02
-7.34
4.8
-6.73
-0.88
-0.94
-0.47
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1256.148

> <PUBCHEM_SHAPE_VOLUME>
295.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$