4483460
  -OEChem-05251308503D

 52 54  0     0  0  0  0  0  0999 V2000
   -0.8248   -3.0451   -0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -1.0140   -0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    2.4880   -1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -1.5249   -1.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    0.2513   -0.7605 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    1.8935    0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -1.3781   -2.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    1.0836    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    2.0030    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -2.6160   -2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -0.7074   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.9731    1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    2.8120    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    2.1437   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -2.3009   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    1.7821    2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    2.7014    2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    1.9739   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -2.8304    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -2.4010    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -3.6277    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -1.8185    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -3.4130    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -1.6039    2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    2.3430   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    1.6847    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -2.1731    2.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    2.4226   -2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    1.7645   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    2.1335   -1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696   -1.6588   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -0.6525   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -3.0833   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -3.3579   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    0.3777   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    0.2898    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    3.5376    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057    1.6974    3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    3.3321    3.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    1.6138    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -4.4179   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.1955    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -4.0421    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -0.8126    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    2.5809   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    1.3957    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -1.1182    2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -2.4410    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -2.7752    3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    2.7095   -3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    1.5386    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    2.1953   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4483460

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.23
10 0.06
11 0.57
12 -0.15
13 -0.15
14 0.54
15 0.66
16 -0.15
17 -0.15
18 0.12
19 0.08
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.14
28 -0.15
29 -0.15
3 -0.57
30 -0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.55
50 0.15
51 0.15
52 0.15
6 -0.55
7 0.06
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 18 25 26 28 29 30 rings
6 19 20 21 22 23 24 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0044698400000001

> <PUBCHEM_MMFF94_ENERGY>
94.5652

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
11445158 3 16882480563822823413
11578080 2 16081941321124863775
12156800 1 17346594170859634298
12522641 24 8127842291210414326
12788726 201 18129382764055734976
133893 2 18113620040795454088
15264996 19 17251779091815065099
15274700 34 18051699833357691089
15324884 4 17331109495461200362
16120349 306 18410289246364053872
17138139 8 17980469376077236526
18336668 15 17976498889471229882
23419403 2 16805606914942709483
25019877 29 13840810206678049793
35225 105 17393069616896190030
445580 44 17395248518546647578
469060 322 17827611696123917850
474144 1 18410568479124801043
50150288 127 16608639547245275972
5282940 2 18335133206994344454
6287921 2 18055632815712487682

> <PUBCHEM_SHAPE_MULTIPOLES>
583.95
7.69
5.35
2.91
1.59
2.14
-0.25
-3.07
-0.38
2.9
-0.15
-0.51
0.09
-6.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1252.694

> <PUBCHEM_SHAPE_VOLUME>
318.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$