66878733
  -OEChem-04232408343D

 45 46  0     0  0  0  0  0  0999 V2000
   -0.9276    3.1258    0.6464 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    1.0800    0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -2.6445   -0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    1.0414   -0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    3.0618    0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -0.2270   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -1.3471    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539    1.7856    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    1.6003   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    1.5232   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.2099   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    1.9034   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850    2.7112   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -3.7259    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.1314    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.9490   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -5.0812    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477   -1.1060    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    1.3582    1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -2.1864   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -2.2649    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.2816   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -0.3305   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -1.2178    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -1.2904    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707    1.0472    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    2.3291    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -2.7483   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    2.3261   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    1.4860   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    3.1995    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    2.1557   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    3.4915   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -3.6878    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -3.6293    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -0.9045   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -5.1731   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -5.2397   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -5.8816    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.1854    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    2.0271    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    1.8885    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    1.1115    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -3.0889   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -3.2285    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66878733

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.32
11 -0.14
12 0.34
14 0.27
15 -0.14
16 -0.15
18 -0.15
19 0.14
2 -0.82
20 -0.15
21 -0.15
28 0.36
3 -0.9
36 0.15
4 -0.57
40 0.15
44 0.15
45 0.15
5 -0.51
6 0.37
7 0.27
8 0.37
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 3 donor
3 2 4 9 cation
3 4 5 12 cation
5 1 4 5 9 12 rings
6 11 15 16 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03FC7D0D00000001

> <PUBCHEM_MMFF94_ENERGY>
35.2362

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17845927434187236456
10483366 6 8569994468153647744
10616163 171 18339085998461516854
114674 6 17837778828590602022
12156800 1 14361091231850085554
12553582 1 18122920973164430823
12633257 1 18197764515208623898
13122387 1 16535105888985487810
13140716 1 18411697656313411910
14178342 30 18338512049170852768
14251705 54 18267025153065105118
14863182 85 17037826305186973309
15003188 3 17699023785480026815
19026451 147 17478309285878766638
19930381 70 17544758928633565115
21421861 104 18047209702050343259
23184049 29 18337676437439596807
23557571 272 18343864433183477394
23558518 356 18116716420575117817
23559900 14 18342461387927950660
3084891 72 18194684765949174293
43471831 8 17617667557540202957
463206 1 17399798692609932227
5309563 4 17545889681911753739
5385378 56 17690004432302119169
58807428 26 17766012605503260865
9709674 26 18342738498695109900
9795274 37 18118401980152894339

> <PUBCHEM_SHAPE_MULTIPOLES>
416.1
8.32
5.56
1.08
0.71
6.68
-0.01
1.23
-1.33
-6.29
-0.77
0.81
-0.09
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.123

> <PUBCHEM_SHAPE_VOLUME>
247.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$