132049
  -OEChem-04262409003D

 62 66  0     1  0  0  0  0  0999 V2000
    3.0613   -1.1202   -1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662   -1.6311    1.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    2.0897    0.2542 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1183    0.1266    0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614   -0.2853    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.1883    0.4297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6552    1.3161   -0.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7635   -0.8136   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.0574    0.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9564    1.9902    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    1.4983   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503   -0.9925    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -0.2822    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    1.1066    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -0.5120   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -0.8886    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -0.7530   -0.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4931    1.3408    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    3.5004   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542   -2.3822    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -0.9535    0.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3289    0.3327   -1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978    0.4566    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    1.2490   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -2.2680   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5488   -0.0416   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -3.0010   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945    0.6756   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969    0.3731    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -0.1707    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820    1.2904   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -1.8149    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946   -0.9452   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    0.0491    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    2.9469    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    2.1827    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    2.0874   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    1.5431   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964   -1.6723   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    2.2604    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    4.0280    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    3.6208   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    4.0208    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -3.0099    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -1.5391    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    0.2763    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    0.8870   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -0.1206   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    0.4531    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    0.9032    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034    1.5530   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    2.1613   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510   -2.7679   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424   -1.1099   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -4.0821   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9909    1.7630   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1574    0.4509   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619    0.3578   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9082   -0.1597    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3639    0.1425    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2021    1.4469    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7294   -1.6460    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  1  0  0  0  0
  2 62  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 16 25  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 27  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132049

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.18
11 0.27
12 -0.14
14 -0.18
15 0.57
16 -0.15
17 0.3
18 -0.3
19 0.27
2 -0.68
20 -0.15
21 0.28
25 -0.15
26 0.26
27 -0.15
3 -0.81
4 0.05
40 0.15
44 0.15
46 0.37
5 -0.73
53 0.15
55 0.15
6 0.14
62 0.4
7 0.27
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 4 cation
1 5 donor
3 26 28 29 hydrophobe
5 17 21 22 23 24 rings
5 4 13 14 16 18 rings
6 12 13 16 20 25 27 rings
6 3 6 7 8 9 11 rings
6 6 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
000203D100000001

> <PUBCHEM_MMFF94_ENERGY>
67.2228

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.137

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18122907792194447577
10411042 1 18051976120145698175
10906281 52 18267606691947778174
10940486 97 18265899240209869391
11315181 36 17489592285771971075
11524674 6 17203608194205742439
11719270 70 18273214184312848766
12166972 35 17676210173914543012
12236239 1 17821730533233916842
12516196 113 17917994966679085136
12838862 33 18339066126154318157
13782708 43 13262982726855956992
13914758 101 16370721487455658549
14251752 14 17748822995079693221
14251764 18 18413390934189869625
14394314 77 18335137587681450152
14790565 3 17477217033009211465
15021287 119 17458351844627960005
15131766 46 16083650160068918510
15183329 4 18408890637492459732
15439362 3 17679312024902767428
15461852 350 16988841722224042103
15849732 13 17603588530216140079
16087824 20 18338237047681262453
17492 89 17977385259310820243
17857418 61 18335421288063071492
18681886 176 18272081743070100091
19319366 153 17821727204349978818
20511986 3 18113889464737542834
20642791 13 17987528017637542225
21033648 29 17489575793060917314
21267235 1 18410863191939745763
21781055 127 17559701511035964249
22224240 67 17060331925338861694
22311459 1 18411702075903090905
23402539 116 18411979174276718974
23559900 14 18271522117163208441
23576562 1 18114740560047318165
249057 3 18410856590385088357
283562 15 18199754640040440481
3004659 81 18333741221453067948
3009799 131 18408040710392918245
3178227 256 18262253165906448297
335352 9 18411419531927936237
3383291 50 18412269454432785027
3411729 13 18127966619931119584
34797466 226 17489875942924702100
3882209 13 16978958392707882110
397830 11 16557608906756167698
4073 2 18041846258971834866
4098825 35 15792003438165188229
4280585 95 18409443717315979909
4325135 7 18335143098958116076
484989 97 18265893739517649807
504579 68 17968108521341714798
5104073 3 18270407225404836235
559249 180 18409165537127973755
59755656 215 18341615884438645070
59755656 520 16877662387879093803
6004065 56 18060413651109708605
67856867 119 18263931110671219748
7226269 152 18412545401353211361

> <PUBCHEM_SHAPE_MULTIPOLES>
570.12
20.19
2.62
1.05
13.95
0.32
-0.04
-1.11
1.2
-1.32
0.03
0.77
-0.13
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1234.519

> <PUBCHEM_SHAPE_VOLUME>
312.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$