62278
  -OEChem-05042404203D

 54 56  0     1  0  0  0  0  0999 V2000
    3.1199    1.6910    0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498   -2.9626    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -0.1892   -0.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -0.7480   -0.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.0665   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.4991   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -0.5454    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.7431   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.7892    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.3862   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869    0.2893    0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3963    0.6585    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -1.7423    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.0942    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455   -1.1984    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    1.2440    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    1.2878   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -1.0096    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    1.0241   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897   -2.2981    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    2.5862    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    2.6301   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    3.2794    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -1.1892    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784    0.8445   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   -0.2622   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -2.1586   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    0.5838   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.9482   -2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -1.0283    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    0.5336    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -0.2639   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -1.8198   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -0.3423    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -1.8671    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.0685   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -1.4542   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -0.1002    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.5719    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -0.5995   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    0.7050    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    0.7833   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    2.0770    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -1.7381    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375    1.8855   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4900   -1.8644    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3036   -2.9239    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -2.9461   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361    3.0907    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    3.1688   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173    4.3241    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470   -2.0513    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599    1.5642   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -0.4027   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 43  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  2  0  0  0  0
 17 42  1  0  0  0  0
 18 24  1  0  0  0  0
 18 44  1  0  0  0  0
 19 25  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62278

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 0.27
11 0.42
12 0.12
13 0.57
14 -0.14
15 0.06
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.81
4 -0.48
41 0.15
42 0.15
43 0.4
44 0.15
45 0.15
49 0.15
5 0.3
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 20 hydrophobe
1 3 cation
6 12 16 17 21 22 23 rings
6 14 18 19 24 25 26 rings
6 3 5 6 7 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
0000F34600000001

> <PUBCHEM_MMFF94_ENERGY>
90.4246

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410009901580384468
10291535 26 17988365867051794473
10299344 5 18113618989478162282
10319926 262 18340757200316973170
105312 117 17489585636782938580
10595046 47 18334294297108162650
10638233 991 17895485825302932812
11089746 13 17131821046459376864
11101153 10 18262803011271785589
11135926 11 13254802296063186612
11315181 36 18040998457770036127
11524674 6 16845014618906375967
11545043 162 18272645766601691946
11646440 116 16343708750789092778
12107183 9 17903067842164665842
12107698 1 18340205292561081905
12166972 35 18187646959075300476
12236239 1 18040151829231849115
12403259 415 17632571673814559424
12596602 18 18261109673460243496
12616971 3 14476960129311312920
13073987 5 18408599275886168594
13583140 156 18272923916983889687
13631057 29 18409444826082362507
14068700 675 18190179165077917503
14251764 18 18260832613915602094
14856354 85 18339930427639799591
15021287 119 17167867456807016692
15183329 4 18334292042503331952
15419008 42 17913490147523440734
15876981 60 18334297582405028693
17844677 252 18410015472458617176
19489759 90 18409730668386419067
20281389 69 18411418410788854760
21033648 29 17418081114341949976
21130935 74 18334850594711579210
21236236 1 18334857216600901013
21315764 268 18342170124235514688
22956985 138 17256810525986227739
23081809 10 17821449054536998478
23198884 109 18113900481064796482
23522609 53 17822876190623558444
23559900 14 18117273872632445939
23569943 247 16806992248856318082
249057 25 18113628914419583836
2838139 119 18130498635562809248
3633792 109 16878216550202664223
3663271 9 18333729114045878818
4197921 191 18261679272144540036
497634 4 18113611305069468199
5104073 3 18199476475771507747
5969126 39 18272642490248611335
6327066 14 18117834400942438909
6328613 192 18408888434792136276
6431902 208 9799395733508607380
7226269 152 18339642231366259808
9996256 80 18334857225428439826

> <PUBCHEM_SHAPE_MULTIPOLES>
513.37
19.07
2.76
1.22
28.65
1.1
-0.17
-1.42
1.85
-6.45
0.27
-0.43
0.24
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1081.876

> <PUBCHEM_SHAPE_VOLUME>
285.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$