65280632
  -OEChem-04192420333D

 43 45  0     1  0  0  0  0  0999 V2000
    1.8585   -2.1464    0.9347 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4432   -0.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    3.2112    0.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -0.2644   -0.6951 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -1.9798    0.4745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    0.8875   -0.5799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6739    0.7714   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -1.1824    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.0002   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -0.9419    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    1.8884    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -0.8279   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    0.1829   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -1.6667    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -0.5463   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -1.4692    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -0.9500   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    4.1676    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.5316   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511    0.2735    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    1.5672    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    1.2534   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    0.2275   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.7596   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -0.9050    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -2.2631    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    1.9235    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    1.5612    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    0.8965   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -2.3924    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    3.5295   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -0.3950   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -2.0374    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    3.8762    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    5.1505    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    4.2688    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276   -1.4149   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    0.0703   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948   -0.3343    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    0.5106   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    2.1452    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    1.3781    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    2.1855   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  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 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65280632

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 21 hydrophobe
1 3 cation
1 3 donor
3 2 4 12 cation
3 4 5 17 cation
5 1 4 5 12 17 rings
6 2 6 7 8 9 10 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03E41A7800000002

> <PUBCHEM_MMFF94_ENERGY>
39.1777

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.844

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18336846225553786788
11112241 14 17414138437502096192
12166972 35 17748829622937028196
12236239 1 16630813230859521087
12516196 113 18413108390009103143
12553582 1 18342444950776814047
12788726 201 18268988674979708305
128620 24 18335138691799534742
13134695 92 18341890840240439413
13533116 47 17749379340075442938
14178342 30 17831564389239683882
14787075 74 18189616210375795806
14840074 17 17775006842425214484
15196674 1 17968094187907407631
15927050 60 17404305591125178876
17349148 13 12829485926856588654
17492 89 18267583494846100846
17980427 23 17274559680268710153
1813 80 17774738522817163485
18785283 64 17902795498241303833
200 152 18334857207832014807
20510252 161 18335419019676865027
20600515 1 17916608534087351815
21029758 11 18410292527824069121
21033650 10 14202238190052975198
21049683 271 18189905395056459381
221357 26 18201443567420787212
22182937 141 18056487145154085552
23175994 123 18412831304657566277
23352939 185 18060422434297061632
23402539 116 18342454846196795783
23557571 272 18409457964012501966
23558518 356 18118700824219559930
23559900 14 18113614552444785522
23566358 27 17837486715644284135
283562 15 18337675217552768827
312423 11 18265619775868852158
34934 24 18410006671590989046
392239 28 18409731798347777768
5104073 3 18040713610943493674
5283173 99 18114736049598680549
532947 4 18054500584976728600
5486654 2 18335425707394911398
59755656 215 18333454227612972678
68521 5 18340491067011182325
81228 2 18124322614451266769
9709674 26 18122624959644685382

> <PUBCHEM_SHAPE_MULTIPOLES>
416.1
10.86
3.11
1.12
6.78
4.08
-0.06
-3.18
-1.07
-0.41
1.66
-0.35
0.16
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.226

> <PUBCHEM_SHAPE_VOLUME>
240.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$