2864614
  -OEChem-05042412343D

 42 45  0     1  0  0  0  0  0999 V2000
   -2.1317   -2.6654    1.7296 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -2.3179   -1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    0.3436   -0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    2.6925    0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -2.2162   -1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -2.1378    0.1921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -0.8296   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -1.4793   -0.8195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4477   -0.2814   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139   -0.4406   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    0.5243   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    0.8834    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -1.7378   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    1.6998    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    1.8791    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -1.7901    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -0.7608    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017    0.2069    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -1.6746    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -0.2647    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648   -0.0848    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    1.4411   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    3.6835   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    0.8559   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138    2.3818   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    2.0891   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.2485   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    1.0414    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -2.8845    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    2.8001    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -1.8164    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907   -0.4018    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -1.2431    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    0.3838    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -1.0407    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    1.6945   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    4.3984    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    4.2195   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    3.2283   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5622    0.6270   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    3.3426   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054    2.8213   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2864614

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.09
11 0.08
12 -0.15
13 0.63
14 0.08
15 -0.15
16 0.46
17 0.17
18 0.05
19 -0.11
2 -0.43
20 0.28
21 -0.15
22 -0.15
23 0.28
24 -0.15
25 -0.15
26 -0.15
28 0.15
29 0.4
3 -0.36
30 0.15
31 0.15
35 0.15
36 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.85
7 -0.57
8 0.79
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 6 7 16 cation
5 1 7 16 17 19 rings
5 2 8 9 10 13 rings
6 18 21 22 24 25 26 rings
6 9 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
002BB5E600000001

> <PUBCHEM_MMFF94_ENERGY>
87.7641

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18113897199572872922
12107183 9 18114446891252168194
12236239 1 15357704088972425047
12403259 415 18335994116425566411
12422481 6 18266722758194337280
12596602 18 15213598818150154989
12769317 202 18272081686934766953
12778500 126 17459180807633284032
13383665 225 17898595299646051951
13402501 40 18409445873817005781
14251757 17 18410859819957856553
14251764 38 18341335517706109913
14347329 18 17677351410759014599
14739800 52 18041549253235061531
14790565 3 17545041963016376220
15003188 100 18412822486957884557
16989378 47 15840169722563126678
17980427 26 18263343872087240159
18608769 82 18337111267895444995
20157964 124 18201719544232814495
20567600 254 18041267795754665741
20715895 44 18411415090130236665
21033648 144 18270973456697862391
21033648 29 18409447015940209435
21279426 13 18192714444948114511
21315764 268 18260258668440234565
21475661 188 18409164424314303426
221357 26 18271243803651543221
23559900 14 18340492175213042914
2838139 119 18411128139560574149
335352 9 18343021099807788166
3459 39 17313094212557467623
4371632 12 16484421070488328249
495365 180 18059848476300073826
508706 21 18187366541271986911
5223283 242 17123972543508229013
56616090 46 18333449841564724402
6328613 192 18113625612043478564
9981440 41 17894353251154010491

> <PUBCHEM_SHAPE_MULTIPOLES>
505.48
14.53
3.5
1.18
8.52
1.2
-0.1
8.57
0.72
-1.3
-0.28
-0.2
-0.62
3.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1107.432

> <PUBCHEM_SHAPE_VOLUME>
277.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$