4660557
  -OEChem-04192418253D

 38 41  0     0  0  0  0  0  0999 V2000
   -6.1328    0.7703   -0.2672 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.9001    0.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.6770    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    0.7668   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    1.1646    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -0.8985   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    0.0335    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    0.3943    1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -1.6539    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    1.8333   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -0.2190   -1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    0.1765   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -0.5206    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377   -1.4762   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    0.8324    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -1.0937   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    1.2151    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253    0.2521   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -1.2274    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    1.2577   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    1.9282    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -1.5994   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    0.7660    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.0795    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    1.0901    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -2.4556   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -2.1428    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    2.5618    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    2.3904   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    0.3162   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.9758   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    0.7126   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -0.2954   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -1.8841    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -2.5301   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    1.6264    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233   -1.8566   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    2.2677    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4660557

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.11
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.11
2 -0.87
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 cation
1 2 donor
6 13 14 15 16 17 18 rings
6 3 4 5 7 8 10 rings
6 3 4 6 7 9 11 rings
6 3 5 6 8 9 12 rings
6 4 5 6 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00471D4D00000001

> <PUBCHEM_MMFF94_ENERGY>
53.5111

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.112

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16415765236435255459
10498660 4 18409728461100347857
10646746 165 18411981351461101981
12236239 1 17822010913004256667
128620 24 18272934955271080923
12916748 109 18409732846668009225
13134695 92 17131832019821314688
13224815 77 18408609188396433179
13296908 3 18202848763864416715
13464513 79 12751238108150355336
13533116 47 18271523083778834567
14144814 61 18187082858154481051
15375358 24 17988922288617605687
15536298 74 18411982459551913457
16945 1 15936684969677500084
1813 80 16662040315251828778
18186145 218 18341899567196954411
19862831 5 18333456443182340943
200 152 15051733071442499659
20279233 1 17132115753739780887
20645477 56 18409166623891407965
20645477 70 16917353597499061639
212847 35 17676767600154801773
22854114 111 17822007622806126425
22854114 59 14418135110790749283
23402539 116 18343294898986993637
23402655 69 18409450288721184517
23557571 272 18129944610614297291
23559900 14 18272936015864389094
300161 21 18334287682763405733
3060560 45 18411422804324114462
3545911 37 18409450288953201993
4047638 21 18412263930233682913
474 4 17460038598301681172
495365 180 17274810359554259562
5104073 3 18408040723815741771
522135 26 18114181904206539139
5281201 14 17846226522502814789
542803 24 17313105258991832285
5939293 188 18337668741032996604
633830 44 18186802521254666975
69090 78 18201718457743141303
74978 22 18260555557922259891
9709674 26 18339929315285324679

> <PUBCHEM_SHAPE_MULTIPOLES>
371.39
10.41
1.55
1.17
13.82
0.01
-0.03
-1.73
-0.86
-0.18
-0.01
-1.21
0.04
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.512

> <PUBCHEM_SHAPE_VOLUME>
210.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$