146152682
  -OEChem-06142410153D

 45 47  0     1  0  0  0  0  0999 V2000
   -0.1780    0.7185    2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    0.5580   -0.8834 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6138    0.5788    0.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    2.3138   -0.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    2.1860    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    0.2486    1.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0974    0.7896    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.2488    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    1.1302   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    0.5758   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -0.8024   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -2.2065    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -1.9360   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    0.7140    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    1.0903   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    0.8650   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    1.0000    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -0.1817   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -0.9409    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -2.2081   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -3.2443   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    0.7639    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    0.4220    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103    1.8772    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513   -1.3811    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -1.5669    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049    0.9946   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    2.2174   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -0.4567   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    1.1611   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -1.1150   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -0.7520   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304   -3.2183    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -2.2233   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227   -2.8486   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -1.7630    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    1.7658   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.0050   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    0.1514    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    1.8906    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    0.0260   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -0.8194   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255   -1.1475    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -0.3205    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -4.1634   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  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 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  3  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152682

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.3
11 0.27
14 0.57
15 0.23
16 0.06
17 0.09
18 0.09
19 0.2
2 -0.81
20 -0.2
21 -0.18
3 -0.66
4 -0.21
45 0.18
5 -0.21
6 0.3
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 21 hydrophobe
6 2 3 6 7 9 10 rings
7 2 6 7 8 11 12 13 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>
08B61CEA00000002

> <PUBCHEM_MMFF94_ENERGY>
40.5543

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.151

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14189018796538788406
10498660 4 14634869756015132836
10670039 82 15141238772483484278
10730089 88 17894634725186279766
11405975 8 18410862035865893808
11543360 7 18261953071566475121
12107183 9 18054522313147473832
12616971 3 18202012001060878747
12916754 54 18410294713619719820
13073987 5 18202565106944307697
13167823 11 18411418427377600794
13675066 3 12031521998411626649
13885169 86 11166494420332842002
14848178 5 18201716215807447722
14910302 57 18261383472918900495
15239154 128 8286203838096775984
15848702 151 18186801430333142725
17349148 13 17704073980189287118
17857418 61 18342457028393395306
17870717 6 17822013086231581487
1813 80 16415482700354060713
18186145 218 17676205775435703200
19377110 9 16702018716877239640
193927 3 18059301968051206334
19784866 240 18200595787778143262
200 152 18273495684399544673
20281475 54 18343869926240920688
20645477 70 18408603665263545690
21033650 10 16878504527659842148
21344244 181 18114464552200666891
22393880 68 18040428876303084050
22849339 104 16660655097682608107
23366157 5 14130439006563685121
23559900 14 18334292076578480632
25122255 55 18272092652197887494
2838139 119 9222138905328454427
3004659 81 18409164407440383034
34797466 226 17313671558761431357
44062 13 18260830371294262418
4921388 177 17895195562495872155
4990 188 18040428910747205352
5104073 3 17561086907796007875
5281201 14 18113900472554333868
543368 44 12540998299233186422
559249 180 18059292033459248711
6034566 193 11819287649757819138
633830 44 16805323322689702452
960060 61 17822019688113170006
9709674 26 17968383454244346280
9841814 1 16487252214398875704

> <PUBCHEM_SHAPE_MULTIPOLES>
406.38
13.29
2.68
1.42
10.41
1.57
-0.13
7.67
3.11
3.65
0.39
-1.29
-0.2
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.797

> <PUBCHEM_SHAPE_VOLUME>
231.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
