5835713
  -OEChem-06042102463D

 51 54  0     1  0  0  0  0  0999 V2000
    1.4704   -2.1095    1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -0.4242   -0.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -1.1752   -1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -3.7087   -0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.3828    1.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    1.5685    0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -2.3243   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -3.0141   -0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6299    0.4813    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    5.5117   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -1.3547   -0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6177   -2.7966    0.1144 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1396   -0.3699    0.5656 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1054   -3.0410    0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6513   -0.7387    0.6481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7679   -4.4422    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -0.0761   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    1.1892   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -1.1556   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -0.7448   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    0.6019    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    2.3221   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -1.6864   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    1.0165    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    3.0211   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    2.6957    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -1.2694    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    0.0793    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    4.0930   -1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    3.7676    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    4.4661   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -1.1799   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271   -2.9771    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    0.6440    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -2.9420   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -0.1620    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -4.5954    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -4.5779    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -5.2162   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903   -0.2571   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023   -3.5177   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249   -1.2047    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    2.0666    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    2.7419   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    2.1662    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734   -2.0013    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    4.6290   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    4.0542    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -3.1861   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144   -0.2954    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    5.8775   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 40  1  0  0  0  0
  4 12  1  0  0  0  0
  4 41  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 49  1  0  0  0  0
  9 28  1  0  0  0  0
  9 50  1  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5835713

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
17 0.09
18 0.05
19 0.47
2 -0.36
20 0.09
21 0.08
22 0.03
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.68
30 -0.15
31 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.68
50 0.45
51 0.45
6 -0.16
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 20 21 23 24 27 28 rings
6 22 25 26 29 30 31 rings
6 6 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
57

> <PUBCHEM_CONFORMER_ID>
00590BC100000006

> <PUBCHEM_MMFF94_ENERGY>
99.1269

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.363

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18339363093547667847
10169797 241 17825404117525881203
1100329 8 18411420648012927419
11045515 52 18189901906978557773
12160290 23 17406242466324075568
12166972 35 18272089362642646777
12422481 6 18050813836927138584
12553582 1 18336817590046636735
12788726 201 17828203190451016002
13004483 165 18120085079336675227
13140716 1 18338799043623449083
13540713 5 18130226069160140687
13692114 37 17621587745863360122
138480 1 18410291397894528200
14790565 3 17906171011717944040
14955137 171 18338250258329901155
15042514 8 17979074886037399151
15081414 286 18411698764077357650
15230672 131 17831864921809830076
15439362 3 18265616661474555453
15664445 248 18341624706739100246
15775530 1 17897414325310879909
15927050 60 17980486985459182158
16087824 20 17977950077781022957
17492 89 18339361997962385299
1813 80 18334010558150897977
20028762 73 16541592556923995959
20600515 1 18057050098901164517
20642791 178 18119247504895327848
20739085 24 18198636432050467331
21033648 29 17630868444635799899
21120745 212 17979938024667853100
21133410 127 17969213607474298421
21796203 349 18047791197361839170
22907989 373 17686620143573517972
23366157 5 18189051057014591405
23559900 14 18411133658614596435
25147074 1 18129663144855002479
3091708 16 9429929044481320880
314173 41 18411985732364745191
3380486 145 17905342727707563929
3411729 13 18266456705495815185
352729 6 16892862302613574181
4409770 3 17612585623328931197
463206 1 18335145254357153915
469060 322 18266182725827529672
5265222 85 17474116874392186996
6287921 2 18268420420340600498
6443956 14 18411136948164250544
79837 15 17400077968404216032
9981440 41 17831861626809271633

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
9.41
6.6
1.08
13.2
4.98
-0.02
-4.8
-0.76
-9.01
0.28
-0.91
0.31
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1276.938

> <PUBCHEM_SHAPE_VOLUME>
307.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
