51750913
  -OEChem-04272400243D

 62 64  0     1  0  0  0  0  0999 V2000
    0.8095    0.8116    1.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -1.5663    1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927    3.3982    0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -3.1296   -1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.2952   -0.5128 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    1.3265   -0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.1888    0.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.1557    0.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6752   -0.2667   -0.6732 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4524    0.2522    2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    0.2600    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    1.7510    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    1.1458   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -1.8826    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -0.9375   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -1.0905    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482    2.2935    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    1.8704   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    1.7234    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593   -1.2236    2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -3.3499    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734   -1.7976    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -2.4150   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    3.1728   -1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    3.0259    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    3.7505   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    1.2729   -3.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -3.2401   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    5.1432   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -4.5454   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -4.4250   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -0.7464    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -0.7989   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -0.2082    2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -0.2396    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    2.2184    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263    1.9522    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907    1.4617   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.7918   -2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -0.4756   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -0.7743   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.2014    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -1.3260    3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -0.1521    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491   -1.6736    3.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -3.4799    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -3.8147    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -3.9244    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -0.7548    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089   -2.2541   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398   -2.3108    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    3.7432   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    3.4653    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    0.3013   -3.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937    1.9090   -4.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.1912   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -2.9410   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    5.8586   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    5.3667   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    5.2902    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -5.4596   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -5.1274   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 19 25  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51750913

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
11 0.57
12 0.06
13 -0.14
14 0.3
15 0.48
16 0.57
17 0.57
18 -0.14
19 -0.15
2 -0.57
23 -0.04
24 -0.15
25 -0.15
26 -0.14
27 0.14
28 -0.15
29 0.14
3 -0.57
30 -0.15
31 -0.01
38 0.37
4 -0.28
41 0.37
42 0.15
5 -0.66
52 0.15
53 0.15
57 0.15
6 -0.73
61 0.15
62 0.15
7 -0.73
8 0.36
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
4 14 20 21 22 hydrophobe
5 4 23 28 30 31 rings
5 6 8 10 12 17 rings
6 13 18 19 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0315A80100000001

> <PUBCHEM_MMFF94_ENERGY>
88.6643

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17986406696471493736
11297750 10 18265347105190353203
11578080 2 18122087320143951364
11763715 3 16443064972128979492
12058002 1 18115008724250368245
12788726 201 17968106355781638689
13149001 5 17835240047651794423
133893 2 17559940035986163190
13757389 114 17694237955172834492
140371 6 18191604123599531659
14725015 67 18263093119592236507
14856354 85 17386825268041824312
14955137 171 17687205478606270086
15420108 30 17474679819764979117
15439362 3 17909538464232332584
15775530 1 18338798884055745759
17980427 23 17906176501176576971
20600515 1 17604431932996984763
21033648 29 17628080301764116795
21639891 77 17759544173927762067
229495 10 18060697269475657399
23419403 2 18127135169105021611
23557571 272 18186243930845927887
23558518 356 18121476000205590917
23559900 14 18337965488638468967
3380486 145 18339069519136622135
3493558 16 14972582359931415267
376196 1 17546110370037131960
469060 322 17912899941443762261
484985 159 15578881801040114096
5171179 24 18197500623622924371
552612 73 18268166274446801536
621550 34 18341617048400921987
7399639 24 18340767130307786778
81228 2 18041858220271007491
9981440 41 17840262775913380840

> <PUBCHEM_SHAPE_MULTIPOLES>
599.55
7.02
6.52
2.48
1.11
0.92
-0.21
-1.46
-1.12
-0.22
2.83
0.04
-0.07
5.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1277.079

> <PUBCHEM_SHAPE_VOLUME>
336

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$