44451576
  -OEChem-12282221313D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.0192    1.1687    0.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -1.4660   -0.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    0.3474    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    0.4432    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -0.9539   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.8924   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788    2.6045    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    0.6573    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -1.9997   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    0.8606    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -1.8422   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    3.3309   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.3956    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -1.7052   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -0.1577    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    2.8075    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    2.9622    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    1.6727    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565   -3.0262   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.8919    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -2.9002   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    3.1304   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    4.4114   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    3.0269   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -0.1882    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -2.5085   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    0.0673    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  2  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  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 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44451576

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 -0.15
11 0.16
13 -0.15
14 -0.15
15 0.16
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.15
4 -0.15
7 0.26
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 4 6 10 11 15 rings
6 3 5 8 9 13 14 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>
02A646F800000001

> <PUBCHEM_MMFF94_ENERGY>
30.8561

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18123469637766215411
11132069 177 18343014489109470322
11206711 2 18122911927841746108
12032990 46 18411987974306168059
12382932 28 18413669114736844818
13132413 78 18340209703540169229
13140716 1 18411700958811018531
14648413 74 17975131251630152817
15490181 8 17328575632006836882
16945 1 18266739078241477130
17990270 104 18193835070640327283
193761 8 17618504277103892011
19591789 44 17331974819760086897
19868273 325 18409730672623130093
20510252 161 18199183980124584304
20559304 39 18194687200852330505
20588541 1 18413671300822327290
21029758 27 18335151924456324621
21267235 1 18340497732558046926
21501502 16 18268153050421436082
21524375 3 17178844735563564216
221490 88 17976259359356589315
2334 1 18339923821858362946
23402539 116 18271232855262902135
23419403 2 14683483593069299927
23463225 33 18411419526947380746
23552423 10 17979073018048482703
23559900 14 18270394967990562082
2748010 2 18413105086699146230
3071541 158 18263359359923412525
34934 24 18411127052427569291
427121 178 15621485583014084731
528886 8 18341326760119814402
6992083 37 18270696306805615889
7364860 26 18052820544046513009
81228 2 18337400318176542536
8809292 202 18335425668323682314
90316 7 18262499430187832920

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
4.8
2.96
0.69
0.25
2.34
-0.03
-2.32
0.08
-0.21
-0.53
-0.03
0.2
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.559

> <PUBCHEM_SHAPE_VOLUME>
160.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$