46367596
  -OEChem-04262422593D

 61 65  0     0  0  0  0  0  0999 V2000
    2.5045    1.2164    0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    1.8196   -1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7707    0.0024   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    0.1484   -0.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -0.0421   -0.5548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -0.4133    1.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486   -0.0730   -0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -0.6372   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775   -0.8686   -2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -0.1645   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428    0.4064   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.5621   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    0.1463   -1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166   -0.0527   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452    1.1052    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -1.1745    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285    0.6484    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501    1.2232    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.8692   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    0.6308    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.3384    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    1.6096    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -2.1335    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    1.2392    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -2.4539    1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285   -3.2400    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    2.9258    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -3.4015    1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227   -2.0955   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579    2.1850    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7040   -0.6048   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    3.8717    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    3.5013    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784   -2.4823   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7841   -2.9351    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -1.5936   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.0846   -2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -1.9362   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322   -0.4269   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.7688   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.9596   -2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502   -0.4983   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    1.5615    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351    0.7505    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311    1.7666    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -2.0710   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -2.5873    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -3.9768    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    3.2289    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -4.2615    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -2.3029   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.7203   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988    1.9850   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    4.8962    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637    4.2389    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6928   -2.3420   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5701   -3.5316   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5819   -1.8662   -2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072   -4.0037    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084   -2.6873    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542   -2.7530    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  2  0  0  0  0
  3 31  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  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 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 30  2  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 32  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 51  1  0  0  0  0
 30 33  1  0  0  0  0
 30 53  1  0  0  0  0
 32 33  2  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46367596

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 -0.14
11 0.12
12 0.57
13 0.36
14 -0.15
15 -0.15
16 0.12
17 -0.15
18 -0.15
19 0.63
2 -0.57
20 0.36
21 0.18
22 0.09
23 -0.15
24 0.12
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.06
3 -0.57
30 -0.15
31 0.57
32 -0.15
33 -0.15
4 -0.48
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.48
50 0.15
52 0.37
53 0.15
54 0.15
55 0.15
6 -0.63
7 -0.55
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 acceptor
1 7 donor
3 29 34 35 hydrophobe
5 4 8 9 10 11 rings
6 10 11 14 15 17 18 rings
6 16 21 23 25 26 28 rings
6 22 24 27 30 32 33 rings
6 5 6 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
5

> <PUBCHEM_CONFORMER_ID>
02C3836C00000001

> <PUBCHEM_MMFF94_ENERGY>
121.8222

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.938

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18044069450125192240
11007060 377 18337964471132334992
11135926 11 18113893863042932687
11991303 11 16805610329532160723
12422481 6 16950846878371768622
13540713 5 18118674436289075539
13631057 29 18412258459320982677
13726171 33 17988368049248472425
13782708 43 17988372494202026542
14068700 675 18336264656431619429
14294032 229 17967811600971771228
14739800 52 18125434216312092608
14747282 305 17678166102306413362
14931854 50 18261380192656546415
15183329 4 17603870018178115678
15328829 1 17240751930649199138
15461852 350 18273221911137881748
18608769 82 18202561791440609953
20511986 3 18189611640952794133
20554085 129 18335137536490320616
21814621 53 17202766986548544548
23569917 315 18040723562557772890
24771293 8 18408606972478801324
3383291 50 18261678176448176546
44880568 143 18201729427174810100
5385378 56 18043256734568425378
563151 97 18041277669599661989
6058803 2 17975402522276700275
6371009 1 18114183055400491916
6691757 9 18040442109487460202
77296 10 17988932128335115958
9981440 41 18187656768758921643

> <PUBCHEM_SHAPE_MULTIPOLES>
682.75
19.84
3.9
1.73
15.16
0.22
-0.24
1.52
-4.7
-7.58
1.82
1.1
-1.08
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1502.865

> <PUBCHEM_SHAPE_VOLUME>
365.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$