6902105
  -OEChem-04242412543D

 37 38  0     0  0  0  0  0  0999 V2000
   -6.5479   -1.4604    0.0535 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -0.7665    0.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    0.4881    0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833   -0.4724    0.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806    0.9091   -0.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    1.4585    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    0.3974   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.5768    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -0.8782    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    2.3263    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    2.3199   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    0.5545   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -2.0158   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    1.0877    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.9483    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216   -0.5920   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -1.8665   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712    0.1665    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828   -0.2849   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    3.0698    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    2.8708    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    1.7209    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    3.0660   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    1.7102   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    2.8614   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.5386   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -3.0178   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    2.1516    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -2.1359    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -2.8568   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -1.8933   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977   -0.4989   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -2.7481   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -0.7382    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -1.3370    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193    1.1194   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724    1.6215   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6902105

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.38
12 -0.15
13 -0.15
14 -0.14
15 0.37
16 -0.15
17 -0.15
18 0.38
19 0.5
2 -0.57
26 0.15
27 0.15
28 0.15
3 -0.51
32 0.15
33 0.15
34 0.06
35 0.37
36 0.37
37 0.37
4 -0.37
5 -0.8
6 0.28
7 -0.14
8 -0.04
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 3 acceptor
1 4 donor
1 5 donor
3 6 10 11 hydrophobe
5 2 6 7 8 9 rings
6 7 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0069515900000001

> <PUBCHEM_MMFF94_ENERGY>
68.652

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.722

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410013238764205042
11578080 2 16700035291852604858
11806522 49 18413110528596666688
12011746 2 18409174298760667230
12236239 1 17917714600030413393
12616971 3 17346314938747356925
13533116 47 18272934963966653793
13836976 161 18410578417631742447
13862211 1 18409730617269097026
13955234 65 18200310068857364761
14170010 4 18412261765728655232
14576447 43 18411421683189794382
14863182 85 17346609547064302374
15188451 53 14692273094244805717
15196674 1 18339081492877240873
15477762 27 18409732850498720236
16945 1 18338529568996580824
17844677 252 18408891746174647405
200 152 18273495659220415689
20028762 73 18131067134561541791
20369508 70 18202563999048486416
20645477 70 18409167718701951531
21267235 1 18342746178656200494
21285901 2 18041562434268270334
21709351 56 18334288773980407629
221357 26 18335977597986848293
221490 88 18263934400230903603
22289505 5 18335415734000691949
22393880 68 18260537906281938939
23557571 272 17603580829661668277
23559900 14 18335135410607888473
2748010 2 18050293862653155296
2871803 45 18261111824832663626
29717793 49 17989207014921625933
3004659 81 18334012782970311555
314194 84 18272088279688986703
3286 77 18272652346207246097
4073 2 18113624525601304123
4214541 1 18410855439592523505
42630746 31 18272085041647395768
46194498 28 17749108932559248861
465052 167 18131073735688145175
5104073 3 18272088245297152585
5281201 14 18186519912949935333
54040823 5 18201722847189161510
542803 24 14490190501615949381
633830 44 17458621272326549057
7471813 234 17846774100879417625
9999458 23 17749390411872909758

> <PUBCHEM_SHAPE_MULTIPOLES>
374.94
12.67
2.33
0.84
23.69
0.17
0
-4.98
1.81
-1.82
-0.02
-0.15
0.42
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.789

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$