71305063
  -OEChem-04252405333D

 57 60  0     0  0  0  0  0  0999 V2000
   -2.6860   -3.0733   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823   -1.4759    1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -0.5801   -0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    0.7342   -0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    0.4051    0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -2.6190    0.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    0.0981    0.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    0.0296   -0.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    2.7190    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    1.2158   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    3.3584   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    2.8847    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    3.5291    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    0.2043   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -0.9590   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    3.2615   -2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -1.4206   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -2.2871   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -0.5716    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828   -2.2953    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.3959    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -1.8632    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -1.5089    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.8820    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -0.0661    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -1.3440    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    1.0470    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791   -0.2670   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.6635    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030    0.6098    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877   -0.9152   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    4.4205   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    2.9066   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    2.4240    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.4208    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    3.9435    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    3.4272   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    3.1852    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    4.5963    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872    2.2221   -2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    3.7194   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    3.7902   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -2.0241   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871   -0.7576   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -2.9794    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450   -2.8843   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -2.1901    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -2.5147    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.7639    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503   -2.2267    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589    2.0512    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995   -2.0701    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    1.0406    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5067    0.9586    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -1.9721   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958   -0.4194   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560   -0.8669   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  1  0  0  0  0
  5 19  2  0  0  0  0
  6 18  1  0  0  0  0
  6 22  2  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 28  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71305063

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.11
14 0.12
15 -0.24
17 0.26
18 0.87
19 0.36
2 -0.68
20 0.28
21 0.09
22 0.39
23 -0.15
24 -0.15
25 -0.02
26 -0.15
27 -0.15
28 0.01
29 -0.3
3 0.31
30 0.08
31 0.18
4 -0.71
47 0.06
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.4
53 0.15
54 0.15
6 -0.66
7 0.33
8 -0.57
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
3 7 8 28 cation
3 9 12 13 hydrophobe
5 3 4 10 14 15 rings
5 7 8 28 29 30 rings
6 21 23 24 25 26 27 rings
7 5 6 14 15 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0440076700000001

> <PUBCHEM_MMFF94_ENERGY>
102.5396

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.158

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18199752449654884753
10411042 1 18051127296789195023
10670039 82 18335135380416406284
11101153 10 18188214307223211916
12107183 9 17832132836909246442
12166972 35 17313666069772056877
12390115 104 18269844120542785681
12616971 3 13470681568780419866
12788726 201 18409720768861543595
13073987 5 18336262358471187130
13631057 29 18410006650463701737
14118638 360 18334854992098524898
14790565 3 17693663615077498616
14955137 171 18193844975710839115
15183329 4 18412259532841695818
15361156 5 18268715098542845958
15419008 47 17988920111175137472
16087824 20 18409726237325380853
17686467 74 18189330337880510672
17844677 252 18342179990439758920
18608769 82 18411420639417926299
19958102 18 18341047420053171062
21033648 29 17703210881184509752
21033650 10 18190763959303298596
21236236 1 18411698768720458664
21267235 1 18337957890883766987
21279426 13 18199473169490279870
21315759 40 17240759601803602794
21927370 108 18041575710412965897
22122407 14 15430037638832588070
221357 26 18272086123636048562
22393880 68 18272649026893592074
2297311 6 18342177790930985635
23081809 10 18040152886663852386
23559900 14 18200864184226321912
23569943 247 16590254305055054930
249057 25 17530686507359424724
2747138 104 18335990873350803147
283562 15 18409162187301188707
3383291 50 18335421330528299451
34797466 226 17846502569479282394
350125 39 18411416194168816873
4073 2 18335142016816443530
445580 37 18410300211863596164
46194498 28 18273217534508308020
469060 322 17313104116588879013
497634 4 18272373035820218973
5104073 3 18336541599917035914
5283173 99 18342739586002421712
59755656 520 17773329945363873097
6327066 14 18118677717507335829
7237137 82 18411135818624723044

> <PUBCHEM_SHAPE_MULTIPOLES>
596.34
17.46
3.73
1.34
28.95
2.15
-0.43
-1.46
-0.73
-7.74
-0.47
0.19
0.43
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1296.821

> <PUBCHEM_SHAPE_VOLUME>
325.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$