61149045
  -OEChem-05032422513D

 32 34  0     1  0  0  0  0  0999 V2000
   -6.6896    0.9750    0.5773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1011    1.0824   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -0.2060   -1.4971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.9083   -0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -0.9912   -0.7294 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8918   -1.3931    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.5373    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    0.1218   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -0.1362   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871   -0.3881    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961    0.9305   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.4446    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.0973    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -0.4585   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -1.3776   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    0.9038    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -0.9344    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346    1.3472    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    0.4280    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -1.8831   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -2.4500    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.1963    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.3135   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -0.9055    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890    1.4293   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -1.9169   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494    0.5829    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361    1.7343   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -2.4419   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    1.6736   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -1.6618    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    2.4116    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61149045

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.57
23 0.4
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
4 -0.55
5 0.43
6 0.14
7 -0.14
8 0.1
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 7 8 rings
6 14 15 16 17 18 19 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03A50F7500000001

> <PUBCHEM_MMFF94_ENERGY>
66.2114

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261117387337739929
10354089 29 18040154024556041372
10366900 7 15339121230246062767
10670039 82 17988659454058085280
10688039 33 16298382448627227956
10912923 1 18040436628602755231
11128504 68 12679458703122717138
117890 112 18272370854372049401
11796584 16 11530475627813364976
12107183 9 17539679210303002441
12236239 1 18186519920875081839
12596602 18 17749391481425424385
12616971 3 16950286234589308983
12730499 353 16630532842578186654
12969540 114 16702293542590701517
13533116 47 17240761748764712890
13685833 64 13118003292543716465
13862211 1 8718831976607213509
14251764 18 18408045126700421337
14341114 328 18260547831318143090
14528608 73 14620790500920665545
14848160 23 14418129629937823393
15048467 5 18202001036062294777
15142383 8 16588297251218254261
15788980 27 14779543500182180531
1601671 61 18273497879465553288
17980427 23 18410011078759737349
1813 80 16226053245099681343
19050596 39 18113336422693385743
19141452 34 14924233745887536161
200 152 15285354020424994783
20369508 70 7925910366391854766
20511986 3 18041262344739709443
20645477 56 17846778512142587527
20645477 70 13984662538401867490
21033648 29 16917340433609019747
21065198 48 18187642483608185843
21150785 3 14979950381250390853
21267235 1 16732978688241298482
220451 1 17167586002746070258
221357 26 14405188348082753186
22289505 5 15985106293153959960
23402539 116 18335415794683998583
23402655 69 13758071926706958158
23559900 14 18200607899122117198
26918003 58 16153428350511890113
300161 21 18408882924047746119
345986 75 16951384573728339440
34797466 226 17418100969738745893
3545911 37 18202287982842995831
4340502 62 17240488000534530875
465052 167 14490183900398902448
4990 188 7853577924121175122
5104073 3 18340215072892913427
522135 26 13542466458254447998
5281201 14 15267073518837978560
5374978 207 18040715853185420828
542803 24 18335421278840160223
559249 180 9006789665712479061
5758199 1 17677051352308373392
67856867 119 18115311223240081373

> <PUBCHEM_SHAPE_MULTIPOLES>
377.05
14.77
1.37
1.11
9.16
0.04
0.1
-4.68
3.88
0.61
0.02
-1.42
0.02
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.417

> <PUBCHEM_SHAPE_VOLUME>
207.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$