2762738
  -OEChem-04232423063D

 30 31  0     0  0  0  0  0  0999 V2000
   -2.6550   -2.9021    0.0408 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616   -0.2731   -0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    2.3960   -0.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.5586    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.0458    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    0.2348   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    0.2503    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    1.1218   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    2.3601    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -1.1316    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660    0.6787   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -0.6125   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -1.4410    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -1.5894   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -0.6962   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    1.3096    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.3203    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    1.1504   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -0.4868   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    3.2735    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    3.2358   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -1.8420    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    1.3731   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    0.2651   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -1.4123   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -0.9328   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -1.9199    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467   -2.1969    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -1.1617    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.0738   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2762738

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
9
3
5
2
10
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 -0.15
11 -0.15
12 0.27
13 0.27
14 0.19
15 -0.15
2 -0.81
20 0.15
21 0.27
22 0.15
23 0.15
3 0.03
30 0.15
4 0.18
5 -0.18
6 0.27
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 cation
1 3 donor
5 3 5 7 8 9 rings
6 7 8 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
002A27F200000001

> <PUBCHEM_MMFF94_ENERGY>
24.875

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18335144210747997116
10616163 171 18411421683311458110
11127187 94 18408038511527717053
11543360 7 16226051127712185906
12032990 46 18339079397291890099
12553582 1 18410011056773470146
13296908 3 18340763853200182712
14115302 16 18333454243916609605
14790565 3 17979638935930580233
14911166 2 18337098013172825253
15669948 3 18335983069505813506
16752209 62 18191849163841337841
16945 1 18336248112106682153
17804303 29 18342739624092767729
17870717 6 18270978834112721814
18186145 218 11242514580491644384
19107657 162 18131071524291541030
20281407 28 18342176674286838264
20645476 183 17530964670388796675
20871998 22 18123185964051131457
20871999 31 18333730221430087821
21061003 4 16917068849989431696
21634736 98 18262240023005945548
23402539 116 18270388404800395309
23403322 49 18272656701673154694
23557571 272 18201151075663409272
23559900 14 18341041948691967032
238078 22 18339372949732441828
2748010 2 18120919862212790601
559249 180 17899126114802117130
603831 33 18113338587979245858
67856867 119 18187361065547659876
7364860 26 17981322614285956601
8809292 202 18410012160590458659
9709674 26 18271246002564120022

> <PUBCHEM_SHAPE_MULTIPOLES>
291.46
7.3
2.39
0.86
7.57
0.16
0.06
3.55
1.72
-1.81
-0.18
0.71
0.07
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.568

> <PUBCHEM_SHAPE_VOLUME>
166.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$