156421
  -OEChem-04192400413D

 36 37  0     0  0  0  0  0  0999 V2000
    1.6233   -2.8895    2.2047 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    0.6602    2.0053 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    3.3514    0.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    0.6546   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886    1.8840    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.6083   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.3921   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    2.1993   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.1689    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.6541    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -1.1448   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.1000   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -2.3231    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    0.4131    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663   -2.2989   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -0.3411   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -2.8880   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -0.0844   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    3.6381    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.9352   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    2.7595   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    1.7202    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    2.4076   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    1.3377   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   -0.7413    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    1.0287    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -0.6945   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -0.3044   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    3.1654    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -2.7388   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948   -0.7290   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -3.7867    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758   -0.2719   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    2.8001    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    4.5127    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    3.8710   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156421

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 0.19
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.19
25 0.15
26 0.15
27 0.15
28 0.15
29 0.36
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
4 0.29
6 -0.14
7 -0.14
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 cation
1 3 donor
6 6 9 11 13 15 17 rings
6 7 10 12 14 16 18 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>
0002630500000001

> <PUBCHEM_MMFF94_ENERGY>
43.5953

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18341344356622223817
10764073 3 15797583425264094224
11578080 2 17751070319559114428
12549972 3 17677611969651720905
12553582 1 18122910832731067695
12643181 29 18122913290592318348
12707595 3 18191022309633138735
12788726 201 17253710473777137984
13083527 12 18120902140734381877
13275264 69 17759525460765048896
133893 2 18339059545589323965
13681431 1 18268696239051285692
14178342 30 18118982518519261865
14468879 13 15260841757573135736
14787075 74 18260840259031606062
15375462 189 18117009783841897123
15906896 17 17471563808254074156
1813 80 17985554351157580854
18915476 22 18263903541028006413
20361792 2 18195240023357563103
20369508 70 18189888734878019223
204376 136 18118961640135077620
20600515 1 17693352470149780136
20645477 70 18410846660473558391
21524375 3 18125714840732160948
21731228 192 18047752882169561240
21731516 1 18192430762521763319
22112679 90 17909287783695490492
2255824 54 18343022176900613086
23419403 2 17905369352056331002
23598288 3 17543924403286188830
298252 57 16987165048343393940
4175511 71 18055364539059299685
4340502 62 18264215888714716003
4409770 3 9434968076090648296
474 4 18270399511406610692
6138700 20 18413392034561503188
633830 44 18129675234276051956
7364860 26 18342739619634244372
7615 1 17704064080537778045
81228 2 17333917665238299420
81539 233 18336817714479233020
90316 7 17693655922389325975

> <PUBCHEM_SHAPE_MULTIPOLES>
371.48
6.44
3.88
1.63
5.15
1.33
-0.34
2.78
-0.57
-7.4
-0.97
0.62
-0.92
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.627

> <PUBCHEM_SHAPE_VOLUME>
209.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$