71361125
  -OEChem-12282222193D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.5115    1.9744    0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    2.0891    0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647    0.0390   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -0.2199   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.7369   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    1.4090    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859    1.0065    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -2.2189   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -1.3849   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -0.0835   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    1.1241    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    1.2928   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -2.9648    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -1.2814   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.0447    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    2.9607    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -2.4861   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -2.5645   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -2.3627   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.6264   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607    2.0867    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    1.8199    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -2.7805    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -4.0427    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -2.6633    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -2.1767   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195    0.0136    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71361125

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 -0.15
12 0.16
14 -0.15
15 -0.15
16 0.27
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
5 -0.14
6 0.11
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 13 hydrophobe
3 1 2 6 cation
5 1 3 4 6 7 rings
6 2 3 5 6 10 12 rings
6 4 7 9 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>
2

> <PUBCHEM_CONFORMER_ID>
0440E26500000001

> <PUBCHEM_MMFF94_ENERGY>
30.9939

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.648

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411416228534128589
10967382 1 18411419526883940855
10980938 120 18411702084113230347
11132069 177 18340762740793278920
11471102 20 18411696608262166645
11578080 2 17025989620427953814
12202030 40 16516837778225263427
12382932 28 18342174457751462571
12553582 1 17905893569573125442
13140716 1 18339922739547684248
13380535 76 18337389451888119410
14144814 61 18413109454981449697
14178342 30 18341039800501444065
15375462 189 18263936440166198531
15442244 35 18196656181348762777
15536298 74 18273216387324531430
16945 1 18411135801244309197
17990270 104 18270402680955279846
193761 8 18194965136639086076
20201158 50 18409729573259338287
20559304 39 18338233756691042402
20645476 183 17754186593394456436
20645477 70 18341891870958724559
21267235 1 18340779190486490991
21501502 16 18340769239131415221
21650355 55 17182198237929093754
22445834 79 18411704253335504499
23184049 29 18049720720157057382
2334 1 18123470750199811244
23463225 33 18411136917946115340
23552423 10 18408888429705189647
23559900 14 18270114592345929790
2748010 2 18122347049305499292
2871803 45 18267297815117129823
3312278 4 18412831304246155089
33824 294 18409728503986743355
34934 24 18342167856608261605
43471831 8 18336540607705710842
528886 8 18340483481977436480
53812653 166 18343580780447312008
54173680 148 17472699603860674634
7364860 26 18342175523177872766
81228 2 17189249397054249194
8809292 202 18261961846068512498
9709674 26 18411705400150327519

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
5.12
2.67
0.69
2.24
1.08
0.03
-0.05
-0.13
-1.43
0.41
-0.09
0.2
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.737

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$