65276857
  -OEChem-04262414383D

 29 31  0     0  0  0  0  0  0999 V2000
    2.3982    2.1777   -1.1730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -1.0797    1.5572 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -1.7682   -1.1958 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.4153    0.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    0.9115   -0.9741 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    2.2058    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -1.1734    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -2.4865    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -2.1602   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.1094   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    1.5461   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    1.7236    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    0.7960    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -0.5805    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511    1.3062   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -1.4466    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    0.4400   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -0.9364   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -1.0498    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -2.5031   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -3.2302    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -2.6850   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -1.9656   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    2.5818    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    1.2568    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    3.0704   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    2.3766   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -2.5181    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    0.8368   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65276857

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 0.18
10 0.43
11 0.46
12 0.51
13 -0.14
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 0.1
2 -0.19
20 0.1
21 0.1
22 0.1
23 0.1
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.19
4 -0.57
5 -0.51
6 -0.85
7 -0.01
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 donor
3 4 5 10 cation
3 4 6 11 cation
5 1 4 5 10 11 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
03E40BB900000001

> <PUBCHEM_MMFF94_ENERGY>
29.3263

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271524213312561119
10764073 3 17538607286020308945
10968037 57 17916312636347224054
116883 192 18191023409318768492
12173636 292 11458721524590736481
12553582 1 18044392530238368250
12788726 201 17845675663188618777
12824470 246 17917715755350268499
14251757 17 17825085039935582487
14289901 80 14548739512357894096
14576447 43 18341333387549569468
17492 89 18411982463947991215
18186145 218 17385442120156033905
19862831 5 18187363199112106547
200 152 18342737433485197996
20281475 54 18342460348102603769
20291156 8 18342738498684638174
20626108 58 16915927651656851389
20645477 70 18260268593961436282
21069387 34 18411141311797944468
21503847 285 8574440845873229964
21634736 98 18336554837185465926
22646028 28 18343303639182182718
23559900 14 18412535523029326560
238 59 18118405274550923002
26353 1 17387147390140624956
2637199 183 9367057909254335552
27216 239 9006765506437036805
2748010 2 17110454536848146248
3004659 81 18335697221946492430
4280585 95 18189619333460897254
463206 1 18199742712410142991
5161694 15 17603584118841641197
5262128 65 18338529555520724810
57003041 12 10375570604245619892
633830 44 17603864499187467945
9709674 26 18334017219750571762

> <PUBCHEM_SHAPE_MULTIPOLES>
344.79
8.37
2.76
1.15
0.5
0.15
0.03
4.61
-2.95
-1.64
-0.31
0.31
-0.08
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.092

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$