1487824
  -OEChem-04242401153D

 27 28  0     0  0  0  0  0  0999 V2000
    2.3296    2.8776   -0.3178 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -0.7266   -0.3716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    1.0573    0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -1.0104    0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -1.1238   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -3.0641    0.4233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.3503    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.6332    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    0.9998   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    0.2159   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    1.1586    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.3127   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -1.6637    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    0.8111   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775    0.7382    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.7331   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -0.2076   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    1.9578    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    1.8955    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -0.7253   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    1.5204    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024    0.0337   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    1.3113   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5481    1.1559    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276   -1.4682   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -3.5156    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -3.5985    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1487824

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.17
11 -0.15
12 -0.15
13 0.72
14 0.14
15 -0.15
16 -0.15
17 0.18
18 0.4
19 0.15
2 -0.18
20 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 -0.6
4 -0.62
5 -0.62
6 -0.9
7 0.41
8 0.1
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 donor
1 6 donor
4 4 5 6 13 cation
6 4 5 7 9 10 13 rings
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0016B3D000000001

> <PUBCHEM_MMFF94_ENERGY>
60.8834

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041005045938904569
10616163 171 18272652402279373503
11471102 20 18335421270492864148
12107183 9 17692820289858714225
12236239 1 18202849859144517101
13167823 11 18343865520105374783
13533116 47 18411979144618266115
13760787 19 18272371958131080613
13836976 161 18334297612659092822
13862211 1 18335701595056915898
14251717 144 18408323298066708924
14576447 43 18341890813874426023
15279307 12 18343300400613564767
15375358 24 16877663461319691057
15375462 189 18272369745895895371
15477762 27 18409448064086257162
17834072 33 18412543249748688799
18186145 218 18338232768954267340
19422 9 18271246023806561955
200 152 18413668024337338817
20279233 1 16587745326229415265
20281475 54 18341327782474803739
20645477 70 18260823761413349395
21054139 6 18340761666972593670
21065198 48 18271810073382250993
21267235 1 18272378589465666207
2255824 54 18410013269045526772
22854114 111 18410857672200180880
23402655 69 18411136900866810773
23463225 33 18272088249671168815
23557571 272 16630256847842699208
23559900 14 18336823212438272385
23598291 2 18199757933583562682
2748010 2 17973739257283150600
2871803 45 18408884027205527190
3060560 45 18335422400422697772
33824 294 18334574646508068666
465052 167 17988926730078273743
474 4 18264208187248068984
5104073 3 18342176618214906795
58051976 100 18411702046049771293
58051976 378 18411140259541551862
602551 16 15769481127680743631
7364860 26 18413106186543271784
8272917 22 18410015411896363695
9709674 26 18409455760699832947
9981440 41 17120560131461776944

> <PUBCHEM_SHAPE_MULTIPOLES>
337.74
9.91
2.32
0.87
7.41
0.39
-0.03
0.45
-1.29
-2.81
0.21
0.48
-0.06
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.3

> <PUBCHEM_SHAPE_VOLUME>
198.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$