45255324
  -OEChem-05072402363D

 53 54  0     0  0  0  0  0  0999 V2000
   -1.4990   -1.8333    1.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656    2.8279    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -2.3192   -0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.5975   -0.9515 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -2.5976   -2.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   -0.6074    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -2.1302    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -0.1554   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -2.7997    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    1.3679   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -2.2469    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    2.0254   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -1.9017    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -2.0365   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    1.9947   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -1.6175   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -1.3480    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -1.0638    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -0.9291    1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    1.4715   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    2.9094    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -1.7481   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    2.7780    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.8633   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    3.3010    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    3.1980    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090   -0.2404    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -0.1477    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465   -2.3544    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700   -2.5762    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -0.5584   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357   -0.5703   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -3.8716    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -2.7124   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    1.7721   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    1.6488   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -2.7154   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    0.9449   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.2012    2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -0.7297    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -0.4947    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    0.7634   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    3.3559    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -2.7984   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -1.1687   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -1.3722   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.4588   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    4.0152    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -2.9020   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -2.6943   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    2.4161    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    3.3908    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    4.1084    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45255324

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.06
11 0.57
12 0.57
13 0.12
14 0.1
15 0.12
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.14
23 -0.14
24 -0.15
25 -0.15
26 0.14
3 -0.55
37 0.37
38 0.37
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
47 0.15
48 0.15
49 0.4
5 -0.9
50 0.4
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
5 6 7 8 9 10 hydrophobe
6 13 14 16 17 18 19 rings
6 15 20 21 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02B28A9C00000001

> <PUBCHEM_MMFF94_ENERGY>
76.5307

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18049156675086942751
10675989 125 16604607139937546700
1100329 8 18194968443911824513
11513181 2 18129377262282218670
12156800 1 15530892361698965029
12422481 6 18121189199838867944
12553582 1 18050280367354689125
13122387 1 18191583052030995825
13140716 1 18335415730217505353
13402501 40 18191585456975473633
14178342 30 16247424148024638402
14787075 74 18265054635392173388
15420108 30 17841719813366841591
17093844 170 18118400876356848617
17357779 13 18272371914939204334
17492 54 17896043135114669165
20600515 1 18117826716849481930
20691752 17 17022892484929276023
20905425 154 18191589855043090295
21141583 151 18122626041823034359
23559900 14 18410568500595103429
23566358 2 18337107963994825900
238918 7 18051685839746747232
3052486 1 18187362074121189266
59755656 215 18046338906031803423
6287921 2 18060411409084169015
6823239 73 18412543193687273602
9862522 239 17906714153345038696

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
7.59
4.93
1.53
3.55
2.12
0.03
-1.19
0.74
-1.32
-0.32
-0.61
-0.64
1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1057.406

> <PUBCHEM_SHAPE_VOLUME>
289.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$