4098
  -OEChem-04242414193D

 37 38  0     1  0  0  0  0  0999 V2000
   -3.4760   -0.6067    1.1398 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.5294    0.3880 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8543   -1.3467    0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.5867    1.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -1.2398   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.6213    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -1.2784    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    0.8457    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -1.2441    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -0.7786    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.3161   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    1.3892   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -1.6735   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -1.4754   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382    2.7516   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -0.9030   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    2.9074    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908    3.5324   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -2.2970    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -1.2475   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    0.4426    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.6856    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972   -0.8864    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -2.3313    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -1.3579    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.8218    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    0.2646    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -1.7092   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -0.3031   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -1.9714   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    0.8058   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -2.1094   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -1.7395   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    3.2039   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974   -0.6446   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    3.4713    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    4.5960   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  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 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4098

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
77
52
126
155
44
76
135
119
139
101
81
161
125
8
145
111
157
149
150
85
94
159
137
147
169
61
73
75
16
45
164
168
96
98
132
60
136
160
127
142
29
120
128
99
100
122
114
66
162
39
107
87
68
15
93
47
143
42
129
21
113
54
78
83
57
50
131
165
124
167
130
141
134
82
116
63
71
67
43
110
65
140
166
95
92
115
22
109
49
80
97
72
27
30
10
144
106
103
108
112
64
41
32
19
146
153
79
121
48
148
28
152
33
55
163
40
59
156
105
24
58
158
5
91
89
25
74
56
38
86
118
11
102
117
151
123
154
62
138
12
84
36
2
18
31
9
133
14
7
70
90
46
3
23
69
20
104
53
17
51
88
6
37
4
34
1
26
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.27
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.11
17 0.16
18 -0.15
2 -0.84
3 -0.81
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 0.37
6 0.27
7 0.55
8 0.41
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
1 4 acceptor
5 1 9 13 14 16 rings
6 4 8 12 15 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>
1

> <PUBCHEM_CONFORMER_ID>
000010020000000D

> <PUBCHEM_MMFF94_ENERGY>
52.9663

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18265612091850158091
10989021 7 18336273409321578696
11265709 11 18409733967089970924
12553582 1 18337406988429785290
12788726 201 18261668165253585338
13004483 165 18338503154204093826
13009979 54 17916880126566224603
13132413 78 18410294700972331157
13134695 92 18269267027399137117
13149001 5 17970067953118701307
13294875 104 17695910316390223017
13681431 1 18265335186507816228
14170010 4 18267011942204287827
14181834 199 18192991753848479708
14251757 17 17023170669776390068
14508225 48 18408318861534486004
15309172 13 10159701287119861451
15490181 7 17397551900669325426
15848700 24 18410846685689623030
15849732 13 18130794434771838579
17357779 13 18341315734838265989
17980427 23 16916788522032778833
1813 80 18340779190402049710
18410436 195 18410570729619150772
18769570 83 18114733825042692501
18785283 64 17608101084618441061
20600515 1 18410578426522461306
20671657 1 18123188171933366295
20671657 53 18334857242202023247
21029758 11 18335978744067545043
21041028 32 18336278898495576529
21339142 126 18341048506400347602
21524375 3 17325776876998725096
22112679 90 18196400098013335016
22224240 67 9295283967747163079
22620623 9 18127985104688899038
23175994 123 18260271858442822155
23402539 116 18410006607319350034
23419403 2 18056731373678467952
23557571 272 18412544272098767142
23558518 356 17754460053952130402
312423 11 18055359295659092391
314173 85 18412830179065171202
532947 4 17908145726544303484
621550 34 18060127748728805226
68521 5 18336826394592034244
6992083 37 18130796667854321059
7164475 11 18190735328730075946
7364860 26 18123466348063970209
7471813 234 18200866400698276829
7495541 125 17749962188237916731
81228 2 18264217919627540130

> <PUBCHEM_SHAPE_MULTIPOLES>
359.34
7.59
3.37
1.3
3.64
4.4
-0.16
-7.04
-0.41
0.1
-0.5
-0.2
-0.05
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.739

> <PUBCHEM_SHAPE_VOLUME>
211.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$