57392837
  -OEChem-04262410543D

 58 61  0     1  0  0  0  0  0999 V2000
    6.3677   -3.0744    0.9918 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    4.3177    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -2.1747    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -4.3332    0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946    1.7630   -0.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.3225   -0.1094 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6738    2.1053    0.7082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    2.1266   -0.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4195    2.3207    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    0.7645   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944    1.1538    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175   -0.1872    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    2.2944    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -1.5969   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -1.7998    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5041   -2.6648   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    3.1481    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -3.0704   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -3.9354   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -4.1383   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    2.7826    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -3.2821    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    3.7263    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    1.4961   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    3.3837   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    1.1535   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    2.0972   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.5482   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    0.1585    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -0.2862   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752   -1.0651    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762   -1.5097   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127   -1.8993    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    2.9023   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9711    2.4112   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774    3.2575    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603    0.7666   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    0.6054   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758    1.2868    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    1.1491    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497   -0.9797    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076   -0.2654   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    1.5620    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    3.2927    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    1.1752    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -0.9710    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464   -2.5397   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -4.7661   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -5.1338   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    4.7322    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    0.7446   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    4.1224   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.1532   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -2.3261    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    0.7983    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    0.0122   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -1.3670    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501   -2.1595   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 54  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  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 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57392837

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
137
75
26
53
58
91
83
79
89
72
47
34
101
147
98
117
139
146
141
17
7
39
24
86
130
123
81
33
90
54
78
125
37
87
49
145
3
9
52
144
126
38
43
40
110
114
149
124
118
122
148
128
115
13
108
112
94
68
5
106
93
46
140
56
32
111
88
19
59
131
96
42
30
57
64
84
103
48
77
136
107
15
55
14
66
109
71
100
82
50
134
41
85
20
29
102
70
133
132
104
2
99
44
116
142
97
121
35
27
95
105
65
119
8
129
76
36
69
67
138
63
18
6
23
31
92
51
113
61
135
62
45
22
74
127
143
4
73
12
16
60
1
21
25
80
11
120
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.19
10 0.37
12 0.37
13 0.3
14 0.1
15 -0.15
16 -0.15
17 0.54
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 0.63
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
28 0.08
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 0.19
4 -0.57
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.17
50 0.15
51 0.15
52 0.15
53 0.15
54 0.5
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.84
7 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
3 3 4 22 anion
6 14 15 16 18 19 20 rings
6 21 23 24 25 26 27 rings
6 28 29 30 31 32 33 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
036BBEC50000000A

> <PUBCHEM_MMFF94_ENERGY>
108.1976

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.88

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 18264758888207781930
10305334 12 18272658914003045501
10622 236 18198333151461550087
10864689 126 17979644424439108574
1100329 8 18410291402083727625
11028528 32 18119254952696504718
11211813 140 17970044683539546018
11374522 175 16756335961074147423
11763389 116 18120648037884890413
12107183 9 18410575071799328187
12422481 6 17418373584640978852
13165053 182 16737804629691382268
13347071 3 18198339555654108906
14117953 113 18267300941948286317
14289585 56 17385433319884492501
14347332 77 18196931295701162423
14394314 77 18411983584923873713
14866123 147 18341056319784388603
15001296 14 18261385719271244448
15183329 4 18334572473265354846
15250474 111 18264766747707581492
15274700 232 17762065342113283022
15320467 1 18339081467086513510
15322534 239 18260832617662443914
15326923 133 17554042139851765614
15351339 4 18263070175353863826
15439362 3 17400642624373660437
16112460 7 18271258191169850409
16628084 112 18188213104452130698
17627616 140 18118686508819671339
17818456 19 18409452505225067710
19311894 1 18411979187288084739
19958102 18 18262790891142634085
20028762 73 18270963436507077374
20764821 26 18339661008524843519
21703447 108 17839176664504615656
21792965 302 18189065360289935820
22223350 30 18200591535544542001
23559900 14 18342735268891136241
32027 91 18341603828513430809
3383291 50 18342176661829600371
338550 245 18334861623269209788
3680242 22 18410301301999468233
373842 8 18192151495121651082
4073 2 18196092376829692840
437795 70 18269574766634015902
463206 1 18410014342328635985
5085150 59 18201996599920084991
636783 261 14925890551640747594
7970288 3 18265893563038316572

> <PUBCHEM_SHAPE_MULTIPOLES>
638.41
15.65
6.49
1.01
11.6
2.08
-0.05
5.44
-0.25
-2.99
-0.33
0.71
0.18
-2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1383.832

> <PUBCHEM_SHAPE_VOLUME>
348.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$