45527913
  -OEChem-04252414553D

 53 56  0     1  0  0  0  0  0999 V2000
    6.8572   -1.6907   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    0.4743    0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    1.8845    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -0.7426    1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -0.9338   -0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    1.8355    0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -1.7057    0.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1343   -1.4254    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525    0.0458    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482   -3.1914    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0070    0.2996    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -0.5129    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    0.2841   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.6729   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022    0.6076   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9571    0.2264    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    0.6636    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    0.7582   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515   -0.5533   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.0470   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603    0.4911    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -0.4607   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    1.6943    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860   -1.8343   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9372   -0.5223   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807    1.6088    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7478    0.8426   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026    0.4613    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6979    0.7695   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -1.4215    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331   -1.7494   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754   -2.0424    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3353    0.3899    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    0.6770   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -0.7456   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -3.7955    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -3.4037    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -3.5238   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.3246   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    1.1739   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6714    0.6655   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6617   -0.0147    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -1.0095   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -1.2789   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    2.5826    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854   -2.6111   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273   -2.1765    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594   -0.1587   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9698   -0.6442   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232    2.4198    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0558    1.0820   -2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0426    0.4039    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7456    0.9521   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  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 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  1  0  0  0  0
 15 27  1  0  0  0  0
 15 41  1  0  0  0  0
 16 28  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45527913

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
140
39
46
17
47
102
111
82
138
145
90
123
137
105
34
75
25
107
150
38
158
79
87
92
115
19
101
143
66
78
130
68
54
29
156
109
136
20
55
119
117
77
133
122
124
58
118
41
26
80
89
59
14
149
100
108
125
30
60
32
106
94
99
121
36
152
65
95
73
116
86
98
71
97
141
131
157
5
110
8
127
113
61
4
135
148
88
33
69
56
10
155
44
45
114
153
15
132
144
3
120
126
35
7
43
103
57
27
1
85
42
70
31
93
37
84
9
63
50
129
62
48
12
112
21
51
154
96
16
40
24
128
64
76
91
146
52
28
11
72
18
74
53
67
134
147
22
142
49
139
151
83
104
13
23
6
81

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.36
11 -0.14
12 0.57
13 0.24
14 0.11
15 -0.15
16 -0.15
17 0.05
18 0.09
19 0.08
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 0.28
25 0.28
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.02
35 0.37
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.41
7 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 3 6 14 18 20 rings
6 1 2 19 21 24 25 rings
6 11 15 16 27 28 29 rings
6 17 19 21 22 23 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02B6B36900000002

> <PUBCHEM_MMFF94_ENERGY>
64.3556

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.715

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 15339114649949762536
10209105 3 18338798884931900358
10299344 5 13695586659499698553
10580692 12 18411138021800332664
10670039 82 18341892958166095561
10674148 151 17458343056929660920
10883706 142 18272373084356894211
11211813 89 18408042913821878412
11408170 108 17060069090388808830
11409948 35 18338515223521488682
11443803 9 14045738210327910924
12373685 5 17060339617620397919
12758862 11 18412822517038792081
12758862 56 18187364363043261921
13885169 127 18410575067552060877
13914758 101 17632583729893189145
14123256 10 11240001152993127457
14142895 15 8502366737702029282
14216079 64 18411983529837806606
14251764 46 17489587857175320589
14294032 229 16878778275900886277
14347424 109 18059853991818855856
14428016 86 18411139135325516377
14671636 106 7925619000485646369
14675019 173 17821450183544413565
14856354 85 15285362847358475787
15131766 46 16340580764720677792
15183329 4 18409727353198979507
15347591 1 18120940761460135005
15461852 350 15482674585033354289
15510794 2 18408324414552802571
15773216 30 16226319297365856202
17686467 74 10879993558469602467
18335252 98 8574716801521689496
20105231 36 17167863062802258827
20621476 8 18259984877338812151
21049683 271 10809345550548366959
21792934 111 18202275914818805456
22224240 67 12463573976165750292
232437 2 18344146999672471423
249057 3 18408323306867607645
28498 318 18409730651422645798
335352 9 18410857667804694823
3552219 110 13623527935621914583
3633792 109 17988649562568729603
439807 62 18333449816881681874
474113 269 17203613649352011462
5381727 24 10159704573729899996
59682541 35 9871744702754302389
6009941 240 18335985354544908043
6081469 158 18410575072121503680
6394761 36 18411700984944435661
67123 10 7853853884623725725
9663363 56 18343301462783542628
9831232 110 18409176519581097646

> <PUBCHEM_SHAPE_MULTIPOLES>
563.37
35.38
1.96
1.02
19.96
1.1
-0.07
-2.45
-2.07
-0.67
0.27
1.33
-0.1
2.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1213.726

> <PUBCHEM_SHAPE_VOLUME>
308.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$