1359
  -OEChem-10091913173D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.5264   -2.6698   -0.0144 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -1.9873   -1.0743 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -1.9728    1.1000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.6327    0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    0.4009   -0.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.7905    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -0.3165   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820    2.0788    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -0.1352   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.5367    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    2.2603   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    1.1533   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    0.5451   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    0.3942    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    2.9525    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591   -0.9823   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    0.5756    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    3.2635   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    0.5920   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    1.2948   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    0.2875    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1359

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 1.16
11 -0.3
12 -0.15
13 -0.15
14 0.04
15 0.08
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.34
20 0.15
21 0.15
22 0.15
3 -0.34
4 0.33
5 -0.57
6 -0.02
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 4 5 14 cation
5 4 5 11 14 15 rings
6 6 7 8 9 12 13 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>
0000054F00000001

> <PUBCHEM_MMFF94_ENERGY>
46.9883

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122621643712933820
12423570 1 11740799007835122294
12716758 59 18342177760776563320
13380535 21 18125451804361210345
13380535 76 18340201882515194015
13538477 17 18114177596533637272
14614273 12 18189610541145994741
14817 1 18339920527760566868
15309172 13 18337117773916667833
15669948 3 18336547230634867500
15775835 57 18339641148617379976
16945 1 18410574015311297689
193761 8 17618221702658004913
20510252 161 18344148094151212577
20645476 183 17822023028943468526
20871998 184 18199472245180748159
21501502 16 17979068293737697753
21524375 3 18339074883038623345
22344851 341 18051418366115345667
22802520 49 18200609067479574846
2334 1 17834393801908619601
23402539 116 18270665554539213109
23419403 2 16966110242448085282
23463225 33 18116428137921911472
23526113 38 17632306648768177516
23552423 10 17905328421091866045
23559900 14 18272090479619129372
257057 1 17549244282796640174
2748010 2 18193566566770682221
276578 36 18267591204005948489
305870 269 18119806919800163425
3071541 236 18334849545768341395
43471831 8 18335135337250722083
528862 383 17972029245612461339
53812653 8 18334579031421764361
5706482 22 18339630157874937369
7364860 26 17766837226143381709
77492 1 17676203593745037536
81228 2 18194958762981251241

> <PUBCHEM_SHAPE_MULTIPOLES>
276.91
4.32
2.43
0.94
1.43
1.31
0
-1.84
-0.01
-1.4
0
0.57
0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.123

> <PUBCHEM_SHAPE_VOLUME>
151.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$