50904120
  -OEChem-04252413353D

 64 68  0     0  0  0  0  0  0999 V2000
   -3.1723    3.2319    0.6258 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    2.8485    0.5468 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    3.6759    1.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967    4.0791   -0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372   -1.6616   -1.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -2.7937   -2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.4479   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.4851    0.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    1.7050    0.7904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -2.9786    0.5005 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    0.2684    1.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -1.0702    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -0.5028    1.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188    0.0334   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    0.6642    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    1.1749   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730   -1.9139   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    2.7659   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -3.9533   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    2.3419   -1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.3158   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -3.5486   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    2.0810   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457    2.1701   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -3.3765   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -3.3471    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -3.0052   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -2.8079    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -2.9710    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    1.2898    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    2.9097   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726    1.1488    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -2.4405   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    2.7691   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    1.8885   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -0.0047    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397   -1.0234    2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120   -1.7352    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -1.2604    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428   -0.1373    2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374    0.4428    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9816   -0.3663   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    0.2997    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    1.0822    2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    1.9591   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140    0.8289   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -3.1294    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -4.9070    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -4.0955   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    2.2358   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546    1.7394   -2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -3.5268   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -3.4854    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -2.8145    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    0.6995    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    3.6029   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -1.4373   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -3.1529   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    3.3459   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    1.8333   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.2350    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093   -1.9439    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -0.6247    3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -1.2518    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  5 17  2  0  0  0  0
  6 27  1  0  0  0  0
  6 33  1  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 36  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 47  1  0  0  0  0
 11 32  1  0  0  0  0
 11 36  1  0  0  0  0
 11 61  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 34  2  0  0  0  0
 31 56  1  0  0  0  0
 32 35  2  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 36 37  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50904120

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 1.5
10 -0.73
11 -0.55
12 0.06
15 0.36
16 0.36
17 0.57
18 -0.02
19 0.44
2 -0.08
20 -0.15
21 -0.01
22 -0.14
23 -0.15
24 0.05
25 -0.15
26 -0.15
27 0.08
28 0.08
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 0.12
33 0.56
34 -0.15
35 -0.15
36 0.57
37 0.06
4 -0.65
47 0.37
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
59 0.15
6 -0.36
60 0.15
61 0.37
7 -0.36
8 -0.57
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 11 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 2 18 20 21 23 rings
5 6 7 27 28 33 rings
6 22 25 26 27 28 29 rings
6 24 30 31 32 34 35 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0308BC3800000001

> <PUBCHEM_MMFF94_ENERGY>
82.2071

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18115016536574358785
10653451 467 17622435053345256414
10864689 126 17762344609037739310
10939801 23 18192710271047303568
11513181 2 18130794434107720991
12422481 6 18412255143422088194
12788726 201 18195534920318148204
12978246 48 18410015476394680659
13122387 1 16751006009837966535
13165053 182 12388377427472258210
13165054 160 18123193399463473609
14068700 675 17771056383568005543
14117953 113 18335977601801456117
14395042 24 18198348558354143243
14725015 67 17546453731577282375
15001296 14 18119250815977282033
15264996 142 18114756975080202706
15968369 153 18202283653584851806
15975801 100 17604160233698072348
18738133 556 8400044201035373984
20764821 26 18263659397621851196
21133410 38 18130232537180155689
21133410 90 17488457658048433216
238918 7 18272936037655977134
24941158 1 16557917693482388878
338550 245 18408325488668887140
354706 109 18122600808826873848
373842 8 18336265759584352778
4403749 210 18337655474237858552
463206 1 18194970862457992619
5085150 59 18339630188256466361
6176135 31 18339085891277738913
6287921 2 18270412572370346991

> <PUBCHEM_SHAPE_MULTIPOLES>
718.98
12.27
6.47
1.95
8.91
1.65
-0.22
-2.56
-5.42
-2.87
1.23
1.46
0.18
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1535.332

> <PUBCHEM_SHAPE_VOLUME>
400.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$