3014283
  -OEChem-05102419343D

 41 41  0     0  0  0  0  0  0999 V2000
   -1.0982    2.3311    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237    2.1326   -0.9579 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1376    3.3482   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -3.6652    0.0347 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6324   -2.6629   -0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    2.2362   -0.4616 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4819   -2.6234   -0.2643 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8720   -0.0491    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991   -0.1179   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -0.0094    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983   -0.0687    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.0010    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805   -0.0498   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -0.0518    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804   -0.0337   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    1.1208    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -1.2919    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9589   -0.0497   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    1.0522   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -1.3603   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.1882   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    0.8413    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630   -0.9139    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -1.0373   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    0.7199   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    0.8732   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -0.8814   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387   -0.9380    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925    0.8263    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -0.8737    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    0.8585    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    0.8319   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3719   -0.9328   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034    0.8599    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   -0.9047    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -2.1915    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759    0.8249   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -0.0365   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8838   -0.9494   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562   -0.2451   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    2.2431    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 41  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3014283

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
12 0.14
14 -0.14
16 0.08
17 -0.15
19 0.13
2 -0.52
20 0.13
21 -0.15
3 -0.52
36 0.15
4 -0.52
40 0.15
41 0.45
5 -0.52
6 0.91
7 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 14 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002DFE8B00000001

> <PUBCHEM_MMFF94_ENERGY>
47.9283

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18271249318685106729
10411042 1 18121781896857522003
10595046 47 18334576867723318978
11089746 13 17749111111051847740
11315181 36 17458350779734292530
12091667 2 18113907065692668890
12954195 1 18341325643992436483
13288520 33 18343585174193626442
13631057 29 18342457079769803986
14508225 48 18266445685331907205
15716309 27 13398630542211632680
16992828 155 17314785205296196668
17870717 6 18272933812477483798
18643901 69 18201444713444235111
18927931 339 18410577322462853242
19427546 20 18333447651426653007
19489759 90 18409169918152397170
20871999 31 18410001148684558899
21267235 1 18338238283724027971
21307412 95 18127399267320040223
21426921 1 18410292518996770825
21756936 100 17385448695650919577
22393880 68 18412538821727136058
2297311 6 18341613754092564202
23402539 116 18334293167647561348
23557571 272 18343585152628852739
23559900 14 18272362071380460672
328310 630 16516263919946206972
335352 9 18411411822646158775
4169191 19 16154853404477912540
531348 171 18337110060540526106
6327066 14 17970903363292482237

> <PUBCHEM_SHAPE_MULTIPOLES>
392.86
18.35
2.93
0.97
53.93
0.58
-0.07
0.71
7.41
-8.08
0.56
0.37
-0.06
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.689

> <PUBCHEM_SHAPE_VOLUME>
230.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$