146152595
  -OEChem-06142410143D

 41 42  0     1  0  0  0  0  0999 V2000
   -1.4392   -1.9083   -1.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.7116    0.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.6065    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -1.9596    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    2.8585   -0.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746    0.2729   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.4709   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -0.0274    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -1.9024   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    0.6986   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -1.2985    0.5644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9803   -1.9925    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.9576   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    0.1661    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -1.4418    1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.4234    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658    0.6179   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    1.0589    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    1.9614   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    2.3826    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672    0.2004    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    0.0604   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -0.4879   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323   -1.1083    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.2634    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -2.4718   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -2.4057   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.7795   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    0.3938   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -1.8242   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -2.0008    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.5463    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -3.0504    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -0.9940    2.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -2.4992    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -0.9599    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   -0.0485   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    0.7499    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647    2.3638   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    3.1185    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.0024    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  3  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152595

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.2
11 0.14
12 0.06
13 0.57
14 -0.14
16 -0.2
17 -0.15
18 -0.15
19 0.16
2 -0.21
20 0.16
21 -0.18
3 -0.21
31 0.37
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.18
5 -0.62
6 0.23
7 0.09
8 0.09
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 21 hydrophobe
1 4 donor
1 5 acceptor
6 5 14 17 18 19 20 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>
08B61C9300000001

> <PUBCHEM_MMFF94_ENERGY>
32.9394

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10615611 76 17314537939754648980
10675989 125 17113532619556159484
12077114 3 18409726266065981103
12107183 9 17754160999921749162
12107698 1 18114747147772762441
12596602 18 17240766254443881776
12969540 114 16702295768169503702
13402501 40 18342178881910844241
13583140 156 17749111088759548464
14251751 93 18408604772953658064
14466204 15 18411415116622337112
14856354 85 16950292823338536498
15021287 119 17603304865376216956
17093844 174 18341320172562745738
17492 54 18127664120925256901
21236236 1 18412822508543503572
21279426 13 18270407066960947150
21315764 268 18340202011776137400
22182313 1 18129400245058232150
23559900 14 18059582352575553398
23590187 130 18410015464058411286
238 59 18058427851901400429
3524813 1 18272370901542869297
7226269 152 18202845466110229584
9981440 41 18335140860689649139

> <PUBCHEM_SHAPE_MULTIPOLES>
406.38
12.16
2.69
1.34
23.31
0.4
-0.08
3.16
2.59
-3.46
-0.26
-1.15
-0.22
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.219

> <PUBCHEM_SHAPE_VOLUME>
233.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
