69523084
  -OEChem-04262407453D

 55 59  0     0  0  0  0  0  0999 V2000
   -6.6602   -2.3835    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -1.0234    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.8976   -0.4653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    1.0768   -0.4480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    3.1610   -0.9306 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    0.6891    0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    1.7188   -0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    2.9896    0.6010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -4.5996   -1.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151   -2.0671    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639   -1.1400   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365   -2.1711    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6437   -1.2845   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -0.1271    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    1.5985   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -0.5641    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    0.3066    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    2.7279   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    2.8537    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    3.6553   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -1.7013    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -0.6448   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -3.0165    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -3.2753   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    1.8568    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    4.0773    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.9034   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -2.2185   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950   -1.4250    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -4.1493    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    4.0854    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -1.8599    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108   -3.0190    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326   -2.0301   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591   -0.2793   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237   -1.2675    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8168   -3.0201    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3910   -1.4818   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9415   -0.3699    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -1.5729    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    0.0054    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    4.6747   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    0.8636    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -0.1154   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    4.9855    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -2.4057   -2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512   -1.3976    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -0.4819    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459   -2.1751    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   -4.4912    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285   -4.9972   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -3.8796    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    5.0007    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -4.7552   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -5.3940   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  2  0  0  0  0
  7 25  1  0  0  0  0
  8 25  2  0  0  0  0
  8 31  1  0  0  0  0
  9 24  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 28  1  0  0  0  0
 26 31  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69523084

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.56
10 0.37
11 0.37
12 0.28
13 0.28
14 0.49
15 -0.2
16 -0.14
17 -0.11
18 -0.05
19 0.36
2 -0.79
20 0.14
21 -0.14
22 0.1
23 -0.14
24 0.1
25 0.72
26 -0.15
27 -0.15
28 -0.15
29 0.14
3 0.77
30 0.14
31 0.16
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.4
44 0.15
45 0.15
46 0.15
5 -0.71
53 0.15
54 0.4
55 0.4
6 -0.6
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 9 cation
1 9 donor
3 2 4 14 cation
4 6 7 8 25 cation
5 3 5 15 18 20 rings
6 1 2 10 11 12 13 rings
6 21 22 23 24 27 28 rings
6 3 4 14 15 16 17 rings
6 7 8 19 25 26 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0424D68C00000001

> <PUBCHEM_MMFF94_ENERGY>
114.1615

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.108

> <PUBCHEM_SHAPE_FINGERPRINT>
11070050 100 17487042621339505840
11409948 41 18126548241499804791
114674 6 18335987574757832130
11828042 200 18194984954505687134
11828532 37 17677619820804725907
11963148 33 18046339996758883218
12107183 9 18199483069321780697
13150687 139 17827945106879524100
1361 2 18124031492703468787
140371 6 18044103581992812097
14429380 30 18264770965619238738
14725015 67 18334286552712624066
14863182 85 18119818164157050188
14866123 147 18193841432209897577
15419008 42 18116970326547100821
15927050 60 17765433536975037708
16728300 4 17898818376496018008
17492 89 18337107857011215402
17909252 39 18335988643951585321
19301676 85 17762609591488090223
19301679 30 18338523036430276417
19311894 1 17833552297345376282
19315092 285 17917710257718432675
1979834 28 18195244644542173473
20775530 9 18341897359499446214
21033650 10 16370994171257021029
21133410 32 16519675687306038138
21133410 58 18336818806282667151
21279426 13 18187633718545389893
21285901 2 17896030096048113621
21315759 227 18261948527680765926
21703447 108 18335128795973007658
23559900 14 18195514893255249688
23569914 152 17834357209467727967
23572383 38 18052243012963939014
24771750 20 17030515596988274653
3117164 225 18198925629727017049
3178227 256 18267869570091325928
3421961 26 18411140281100914329
345986 75 17846508049351579473
404807 14 18124889954104254291
404807 78 17462868780060387874
437795 96 18046349901275318851
4435113 14 17823711935155662427
49967989 163 16687412477860654694
50009960 94 17969758891593604626
5104073 3 18341895199300306193
5309563 4 18341052934690679014
59755656 215 18263363762043468133
613672 6 18124299524617354422
6299153 45 18270976674408927273
7399639 24 18267293412596725296
9709674 26 18267018354379854084

> <PUBCHEM_SHAPE_MULTIPOLES>
592.25
13.56
6.5
1.13
16.71
1.83
-0.04
-15.03
-2.96
-6.33
0.21
0.17
-0.66
2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1306.238

> <PUBCHEM_SHAPE_VOLUME>
316.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$