66878885
  -OEChem-04162407363D

 39 40  0     0  0  0  0  0  0999 V2000
    1.6572   -2.7421   -0.9826 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -0.6829   -0.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    2.9888    0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.9573    0.6811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -2.9003   -0.3534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    0.5473    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    1.7656   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -1.7143    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -1.3200   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589   -0.6876    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -1.8773    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551   -1.1683   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -1.0823   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    0.6675    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    1.2333   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -0.1218   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    1.6278    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    4.1633   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    2.2606   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    0.5972    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.5219    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    1.6984   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559    1.7760   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -1.4470    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -2.6857    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.4999   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -1.2100   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -2.1583   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    3.0388    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -2.1343   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.9888    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -0.4416   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    2.6805    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    5.0656    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    4.2305   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    4.1581   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    2.5621   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963    1.8741   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    3.1483   -0.3771 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  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66878885

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 -0.14
11 0.34
12 0.37
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.27
19 0.14
2 -0.82
29 0.36
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.51
6 0.37
7 0.27
8 0.32
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 3 donor
3 2 4 9 cation
3 4 5 11 cation
5 1 4 5 9 11 rings
6 10 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03FC7DA500000001

> <PUBCHEM_MMFF94_ENERGY>
38.688

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336826377776025517
10871710 139 17042049533607415380
11221954 11 18263370342191503824
11370993 70 18338230586905262944
12100795 323 18117269474708099020
12403260 363 18340761619880895098
12596602 18 13840566028906894469
12769317 202 18190448364568701461
13402501 40 18261391096676209804
13583140 156 18113059354612071682
14250199 8 18270685259975715467
14251764 38 18335978778422450349
14466204 15 18336539418453424738
14468879 13 18117559754171964121
14957384 54 18261661692822097352
15003188 100 18410848859053767053
15806764 133 18194713464641045402
17834072 32 18410011039609236705
18186145 218 18200887205156245074
19930381 70 18411417349583948337
20567600 299 18342173315443740056
20621476 13 18410572903026161532
21475661 188 18334007302739747900
21709351 56 18342454824753562462
21860390 5 18270966730725953348
22749437 52 18337111279794299216
23227448 37 18409726266640766935
23557571 272 18041861566077619643
23559900 14 18341889654364969138
26353 1 16981001976606046926
3060560 45 18201156534292568430
3117164 225 8718274610934009111
345986 75 16883548962807552994
351380 180 18409725136658452370
4028521 119 18336828572536215655
43658 37 18340481257115707953
474 4 18411135809987049353
5262128 65 17843697559875421383
5312510 48 18264481781482369045
53794403 172 18261681449440388509
54672768 99 18409166636412982072
5939293 188 18337105662340520832
9709674 26 18410296955492278723
9981440 41 18264480861746827938

> <PUBCHEM_SHAPE_MULTIPOLES>
374.94
9.36
4.16
1.05
3.65
3.38
0.02
5.83
2.61
-3.89
0.54
0.19
-0.22
1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.395

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$