46046085
  -OEChem-04232406483D

 61 64  0     0  0  0  0  0  0999 V2000
   -3.3890   -2.4156   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.1954    2.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -0.3559    0.5332 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -1.6261    1.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598    1.0365   -0.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -0.5086   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -1.3105   -2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8492   -0.4379   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0836   -2.0916   -2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8885   -1.1117   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -1.1877   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    0.9107    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -0.7554    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    2.0813    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -0.3087    2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -1.5870    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -1.5254    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -0.6937    2.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735   -1.9718    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757    3.1928    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    2.0571   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -1.9374    2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    4.2800    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    3.1441   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    4.2556   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.9901    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -0.9397    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245   -0.3052   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -1.1038   -1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -0.4852   -3.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    1.6025   -2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    0.8933   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    0.4868   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261   -0.6158   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -1.9620   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907   -0.9542    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1542    0.5952   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6167   -2.4022   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482   -2.9883   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6742   -1.6042   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3639   -0.3670   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277    1.1218    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    0.8172    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    0.3177    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.9284   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -0.3421    3.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -2.6130   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179    3.2234    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    1.2217   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.9861    3.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -2.9623    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    5.1456    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    3.1277   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    5.1024   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -2.6074    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565   -0.1779    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -1.6694    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -2.1785   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -1.0762   -4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.6796   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629    1.3966   -4.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 26  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 55  1  0  0  0  0
  5 28  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46046085

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
11 0.57
12 0.44
13 0.12
14 -0.14
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.2
23 -0.15
24 -0.15
25 -0.15
26 0.57
27 0.44
28 0.17
29 -0.15
3 -0.48
30 -0.15
31 0.16
32 -0.15
4 -0.73
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
52 0.15
53 0.15
54 0.15
55 0.37
58 0.15
59 0.15
6 0.06
60 0.15
61 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 acceptor
5 6 7 8 9 10 rings
6 13 15 16 17 18 19 rings
6 14 20 21 23 24 25 rings
6 5 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02BE9B8500000001

> <PUBCHEM_MMFF94_ENERGY>
96.7176

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18335988563111863522
10673678 19 16732693956930726167
10764073 3 14548748317779497917
11479125 193 15648766906025183868
11513181 2 18121786028262496822
12539747 72 13190329155298596719
12788726 201 18336822005441406563
13617811 41 18343577456369738439
13782708 43 16917349238313244415
13911987 19 18040998449439188211
14020679 6 11746940901341902303
14347332 77 18126264386077035515
14395042 70 16114064446806033408
14400156 266 17989203730252930109
14556957 393 18261386711683178477
14739800 52 12326171246891407327
14910302 57 17561080280862117966
14931854 50 18041572416183781412
14955137 171 18269261526231729563
15419009 47 17619642280977863038
15484559 13 15171322961093125526
15705408 1 17976513312551724189
16989378 47 18127115597535218495
20554085 129 11386354934137893135
21033648 29 14273461387998772362
21315763 76 17385443220305809046
21641784 216 18411412878480490105
21792964 463 17678744432252819773
21792965 2 11239708743136177541
22122407 14 16226327015179024974
249057 25 18114738218978989610
3388396 114 18187937200692406772
3534868 343 18044076987143800563
3729539 64 17822012051223610997
46194498 28 17417802972734686088
513202 73 14620516701430483891
6086070 43 16009026134641857762
6371009 1 17894624834704571152
6608658 132 18334862684226423516
6700243 42 17774727463307855708

> <PUBCHEM_SHAPE_MULTIPOLES>
631.86
15.31
3.94
3.16
4.24
5.85
-0.97
-7.6
-12.88
-3.26
0.61
3.52
-0.83
-3.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1356.732

> <PUBCHEM_SHAPE_VOLUME>
347.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$