68979951
  -OEChem-05052418563D

 55 58  0     1  0  0  0  0  0999 V2000
   -3.6975    0.5583    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -1.9479   -0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867   -1.1091    0.3171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0590    2.2105    0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.2543    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279    2.6158    0.6615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103   -0.8858    0.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5994   -2.1383    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976   -2.5668   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.2369   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679    0.3949    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -0.3857    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428    0.9291   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5162    1.0679    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -0.7930    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4746    2.1031   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5226    2.6996   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    0.1422    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -0.1057    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -1.4003    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    0.9532    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.5767    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517   -1.6357    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.7179   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -0.8231   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6788    0.3027   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3913    1.4581    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544   -0.8290   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794    1.4819    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7424   -0.8054   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4549    0.3500   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268   -0.8360    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360   -1.9798   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947   -2.9264    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092   -3.6241   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9245   -1.9777   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -3.0719   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089   -1.9744   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246    0.4524   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9690    0.6993    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -1.8271    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821    2.5372   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9728    3.6166   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.1771    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -2.2513    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    1.9669    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -2.6506    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    1.5678   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.1026    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817   -1.7600   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473    2.3755    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -1.6854   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5356    0.3684   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4403    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    2.6550    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 25  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 49  1  0  0  0  0
  6 27  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  3  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68979951

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.3
11 -0.14
12 0.62
13 -0.15
14 0.16
15 -0.14
16 -0.15
17 0.16
18 -0.18
19 0.03
2 -0.57
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 0.54
26 0.12
27 0.1
28 -0.15
29 -0.15
3 -0.66
30 -0.15
31 -0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.37
5 -0.55
50 0.15
51 0.15
52 0.15
53 0.15
54 0.4
55 0.4
6 -0.9
7 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
5 3 7 8 9 10 rings
6 19 20 21 22 23 24 rings
6 26 27 28 29 30 31 rings
6 4 11 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
041C8CEF00000002

> <PUBCHEM_MMFF94_ENERGY>
109.9185

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18124883361381727978
10669705 176 18342460318243177654
10835480 77 18411418397307457595
11135609 187 18408041796993874914
11135926 11 17775293746504480455
11181472 205 18337392613521996424
11315181 36 17988649601428962763
11456790 92 11458416973814853172
11578821 258 18342739658632926408
12082328 90 18113619002057375491
12089408 11 17894911845989253466
125118 31 18040158444199065916
12539765 74 18260276252653666030
12664476 115 17894630349648866013
14344974 204 10087053290204803069
150020 25 18343019991258118348
15064986 266 18341047511102136503
15183329 4 18335976485864306699
15461852 350 18411985792626123750
15604295 49 18409164441410666644
1577012 14 18186514393263085667
15849732 13 18272373100824613822
1754908 1 8935001456418401644
1754911 235 18272936025155820244
18681886 176 18130502036839044659
21095123 145 10737294532220601392
21362267 313 18188203210124088136
21756936 100 17385725782304800563
21792934 111 18340761573675193024
22164985 6 17917432059532645558
23516275 100 17101138998847720365
23559900 14 17989197166967564747
24771293 8 18040996302018597116
3178227 256 11314313841264011224
335507 130 18260835933914987031
3383291 50 10663810888866447621
3633792 109 18412831270456103266
44280117 145 18337674239023418671
44802255 64 18411132512428495791
4516262 110 17532078416450704207
4625314 4 18342459262055899206
4760202 170 18272362079612394016
504579 68 17632857520867575432
5937810 71 18269839727482871169
59521270 166 18187083945293306342
6126387 218 18408604755942970520
6201320 215 17532076225232140916
6475588 51 18189613852561168021

> <PUBCHEM_SHAPE_MULTIPOLES>
606.3
33.28
2.55
1.08
32.25
0.37
-0.09
13.03
-6.46
-4.17
-0.63
-1.5
0.16
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1318.2

> <PUBCHEM_SHAPE_VOLUME>
329.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$