604519
  -OEChem-05092420293D

 30 32  0     0  0  0  0  0  0999 V2000
    0.2443    1.5976    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -2.6367    0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -0.4905    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -0.5465   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -0.9529    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.8942    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    0.8623   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -1.3275    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.3175   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.5091    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -0.4997   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    1.6520   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -1.2288    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    0.8497    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -1.2258    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -1.7850   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -2.1831   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -1.7122    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.3748    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    0.3128   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    2.3549   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    1.8228    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -0.3430   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -1.0484   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    2.5429    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    1.9966   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    0.6960    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    1.4136    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -3.1009    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -3.1930    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
604519

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
10 0.14
12 0.14
13 0.1
2 -0.9
29 0.4
3 -0.14
30 0.4
4 -0.14
5 0.14
6 0.17
7 0.17
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
5 3 5 6 9 10 rings
6 1 3 4 6 7 13 rings
6 4 7 8 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0009396700000001

> <PUBCHEM_MMFF94_ENERGY>
41.9395

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.567

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411133636586320081
10967382 1 18410573980856496842
11132069 177 18411694383226442672
11471102 20 18410288073816532189
12032990 46 18411144644592417214
12491281 212 18340498780682652081
13140716 1 18410854339220929736
13221675 6 18410573968166838731
13380535 21 18339653221986564171
13380535 76 18409166593315200387
13897977 150 18410290306962175125
14144814 61 18410009940002539977
14325111 11 18411136943742546152
14614273 12 18188482489349273373
14993402 34 18334859445704914556
15196674 1 18410855460159842805
15309172 13 18410864273601571979
15442244 35 18194964037243386058
15536298 74 18343582941216573920
15775835 57 18411143527911495729
16945 1 18266455399798772589
17844478 74 18040443170170379777
18186145 218 18413109450581182308
193761 8 17762055441347209576
200 152 18130775773028031501
20201158 50 18410009905917166507
20510252 161 18272373113155868121
20645476 183 17823716324343070270
20645477 70 18339918195978589783
21267235 1 18410864256269020567
21501502 16 18337950074122136651
2334 1 18410574032501748856
23402539 116 18343011220855519014
23402655 69 18341318999899920357
23463225 33 18335417924671142602
23559900 14 18344150294155026052
25 1 18336546027764339263
2748010 2 18410012160521698476
2871803 45 18410002261202531503
335352 9 18050285868969873084
43471831 8 18335416846429149370
5104073 3 18411138038969523273
528886 8 18410851066381905930
53812653 166 18342453755427842968
54173680 148 18048599510270352946
63268167 104 18413393120159372961
69090 78 18201433713832101159
7364860 26 18197498415719434462
8809292 202 18260553346183128627

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
5.64
2.05
0.63
0.12
0.53
0
-0.93
-0.22
0.03
0.06
0.04
-0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.945

> <PUBCHEM_SHAPE_VOLUME>
150.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$