69934674
  -OEChem-04232405193D

 49 51  0     0  0  0  0  0  0999 V2000
   -4.2543    0.2794    1.0133 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -0.6954    2.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    1.1193    2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3341   -0.3547    0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    0.5086    0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -0.8950    1.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    0.8405   -1.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    1.0601    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    0.7959   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    1.4859    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.3411   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381   -1.4623    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.6294    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -0.5180    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731   -1.0191   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    1.2802   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -2.1892   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -2.5231   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    1.2759   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -3.0831   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925   -3.2501   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005   -1.4402   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.8592   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4319   -0.5010   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    2.3861    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    3.0953   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    1.5549   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.6783   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    1.8386    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    0.1532    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.0390   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.7050   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    2.4181    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    1.6687    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.5791   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.6619    2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -1.7601   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    2.3428   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -2.0736   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -2.6829   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -3.6504   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -3.9494   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6312   -2.4993    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388    1.5905   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655   -0.8289    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    2.7009    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    3.9691   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    1.1875   -3.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    3.2148   -2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  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
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 16 23  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69934674

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 1.45
10 0.3
11 -0.14
12 0.09
13 0.2
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.3
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.16
28 -0.15
3 -0.65
35 0.37
36 0.42
37 0.15
38 0.15
39 0.15
4 -0.65
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 0.15
5 -0.73
6 -0.76
7 -0.62
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
6 11 15 16 22 23 24 rings
6 12 13 17 18 20 21 rings
6 7 19 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
042B1E5200000001

> <PUBCHEM_MMFF94_ENERGY>
63.7727

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18202007595231678137
11524674 6 17418376891401760670
12422481 6 18118150029065966337
13761468 95 17970621884020739308
13994607 96 17458611308018195119
14251751 93 18041276591172792388
14713325 29 18408886243535642095
14910302 57 18129648841817360896
14955137 171 18120382205817608939
15021287 119 17821451266324122860
15183329 4 18411135827805299922
17492 54 17899379148905853175
18603816 31 16630519606048182318
19958102 18 18412819196960396262
20511986 3 18272081734949910842
21987440 362 17467348924987653612
23559900 14 17489020578496213474
4015057 19 17274525621077767744
44062 13 18343301504916064318
469060 322 13334739020263109518
484985 159 16916492761915584637
5283173 99 18335416834388279072
531348 171 18335978688813576234
559249 180 18201722881507228218
57527585 21 17978481197810883781
59755656 520 18130790049182857745
7226269 152 17060348391911126722
7237137 82 18409731807154191364

> <PUBCHEM_SHAPE_MULTIPOLES>
547.53
14.86
3.43
1.74
34.11
0.95
0.13
-0.76
-0.34
-3.83
1.83
-2.35
-0.41
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1154.675

> <PUBCHEM_SHAPE_VOLUME>
306.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$