51625381
  -OEChem-05102418163D

 62 65  0     1  0  0  0  0  0999 V2000
    1.0170   -4.1891    1.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -4.8222   -0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    0.6745   -1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    0.5549   -0.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    1.5024   -2.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    2.2140    1.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    0.7058    2.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    2.5300    2.8891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    1.6039    3.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.9396   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    0.0258   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    0.4679    0.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3894    2.0317   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    0.1182   -2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -0.9515   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    1.1021    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    1.5881   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.9355    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -1.2691   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    3.0081    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -3.2369    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.5705   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040   -3.5544   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698    2.3865    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    2.1301   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    2.0675    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    1.5551   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    1.4925    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    1.2364   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -3.7815    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -5.0632   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215    0.4390   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    1.0473   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    2.3269    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    2.6045   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.5671   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -1.0337   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    1.4905    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    3.0856   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -0.2424   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -0.5462   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    2.6288   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6354    0.9980   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    1.2342   -3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.6443    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -0.5199   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    3.1931   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    3.9888    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -2.7447   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    2.3742   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    2.2676    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164    1.3824   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044    1.2477    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -3.4579    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -3.0283    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -4.6620    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -4.4835   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -4.9041   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -6.1204   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -0.0113   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -0.2815   -2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.3746   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 30  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  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 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51625381

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.36
10 0.27
11 0.27
12 0.59
13 0.27
14 0.27
15 -0.14
16 0.01
17 0.27
18 -0.15
19 -0.15
2 -0.36
20 0.4
21 0.08
22 -0.15
23 0.08
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 0.28
31 0.28
32 0.28
4 -0.81
45 0.15
46 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
6 0.31
7 -0.34
8 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
3 6 7 16 cation
5 6 7 8 9 16 rings
6 15 18 19 21 22 23 rings
6 24 25 26 27 28 29 rings
6 4 5 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0313BDA500000002

> <PUBCHEM_MMFF94_ENERGY>
104.4702

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.755

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 17095522907082129836
11991303 11 17970936507644295590
12156800 1 18049140457005622640
12160290 23 17617714020654829294
12293681 25 17488463151760185072
12788726 201 17974290125425399286
13149001 5 18059016223339322928
133893 2 17538875497721212168
13911987 19 18187655716466469581
15219648 60 18198041755084908519
15463212 79 18187651353259081548
15775530 1 17769093780465616248
17138139 8 18131348587830378244
17492 54 18334016103186240757
17909252 39 16773239466385964036
18603816 31 14687272300191394590
19319366 153 17770242474111590345
19958102 18 18339660957644619572
20600515 1 16674967672178983230
20739085 24 17832407710141856026
21304303 282 17679302133824114472
23559900 14 17830148244338659197
244849 19 17273129331024665936
3052486 1 18121477288532249441
394222 165 18116163177231935570
404807 78 17823700966220865323
437795 70 17984982854530672271
4409770 3 18197520582124582070
44802255 64 17388292093693695190
469060 322 17680742446458445977
474144 1 18196083340360056503
550186 7 16951714512646038832
6823239 73 16630232620348972049

> <PUBCHEM_SHAPE_MULTIPOLES>
611.05
8.82
5.98
2.86
1.48
10.55
1.42
-7.89
-9.01
0.71
1.32
-1.47
-0.93
-2.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1300.039

> <PUBCHEM_SHAPE_VOLUME>
341.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$