146149766
  -OEChem-06142410133D

 47 50  0     0  0  0  0  0  0999 V2000
    0.6460    1.4700   -1.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    2.0908    0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    0.5875    0.6834 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    1.0748   -0.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    1.6103    0.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    0.4856   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.7818   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    2.4360   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    2.1564    1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    1.2341   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    1.0205    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    1.0018    2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    1.2779    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -0.8159    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    1.6186   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -0.5069    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    0.5550   -1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.5417   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -1.9747   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254   -1.4705    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170   -1.5657   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591   -2.4766    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -2.5254   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -3.2427    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -4.2809    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -0.1146   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    1.5344   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    2.7762   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    3.2679    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    3.1200    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    2.1502    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    0.3614    2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    2.0224    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312    1.0814    3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    0.0432    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    0.5080    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    2.1757    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109   -1.0211    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343   -0.7574    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    0.8181   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.7689   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -2.0728   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -1.4498    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -1.6146   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612   -3.2313    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -3.3160   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -5.2018    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  3  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149766

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.33
11 0.26
13 0.06
14 0.09
15 0.57
16 -0.15
17 -0.15
19 0.2
2 -0.66
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.2
25 -0.18
3 0.05
4 -0.21
40 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.18
5 -0.21
6 0.23
7 0.09
8 0.48
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 25 hydrophobe
1 3 cation
5 3 10 16 17 18 rings
6 16 18 20 21 22 23 rings
7 2 3 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B6118600000001

> <PUBCHEM_MMFF94_ENERGY>
40.7957

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16914829020028302257
105312 117 13551183411924741961
10928967 22 17846206761632898222
11070050 100 14836406917762051846
11763715 3 18265354870850180980
12596602 18 17988930002563771504
12633257 1 16629411427049568061
12892183 10 14116705127776128613
13103583 49 17059791030074030203
13383661 66 17679885961255665467
13544653 18 18410294717994061980
13994607 96 10953460717739476085
14848178 5 18337382769277696482
14848178 96 9583509898502111438
14950920 106 17846495890330526890
15163728 17 12324236127315392513
15183329 4 13479391891348496072
15475509 35 17984705786316896843
15510800 12 17967257502993517098
15685185 35 17050763129400346096
15880784 105 18412266112668055912
17492 89 18337107870154359382
1813 80 18058183875957694741
19315092 285 18342173337614285746
21033648 29 14261354609150506896
21033650 10 16154267183547798676
21049683 118 15478481962407719051
21315764 119 18040987458791529103
21585483 132 17412442995363652751
22393880 68 17677605376575682302
23559900 14 18263916666643695780
23572383 38 18040433330410991066
25222932 49 18272087253660743414
2838139 119 12324228508022310191
314194 84 18339364179198408716
3472631 163 8502387624122552515
4015057 19 17313393386863264220
44062 13 18263360287419973205
46194498 28 16951412211694578959
463206 1 18190183566971256259
474 4 8285937756483658405
5104073 3 18131350765827320256
6431902 208 18408322164322488950
7970288 3 18265897050262344671

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
14.14
3.9
1.74
11.46
3.83
-0.48
13.57
1.39
3.38
-0.63
-1.6
-0.46
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.927

> <PUBCHEM_SHAPE_VOLUME>
269.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
