774017
  -OEChem-04262417233D

 24 25  0     0  0  0  0  0  0999 V2000
    6.5097   -0.7262    0.0393 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -0.2099   -0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    2.3258    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312   -1.2800    0.0287 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5406   -2.3954    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    0.0070   -0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -1.4239   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.2934    0.0132 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6503    1.0477   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    1.2095   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    1.9773    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.1653   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.0910    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239    1.2344    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    0.9754    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    0.8141    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -0.4648    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -1.5412   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    3.0523    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -0.8617   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    1.6232    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    1.9977    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385    1.6929    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -2.5651   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 24  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
774017

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.71
11 -0.15
12 0.43
13 0.22
14 -0.15
15 -0.15
16 -0.15
17 0.11
18 0.16
19 0.15
2 -0.28
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.55
7 -0.62
8 0.96
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
000BCF8100000001

> <PUBCHEM_MMFF94_ENERGY>
42.3948

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.763

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412265017019177543
11046707 91 18410292501690495817
11806522 49 18335420200756065012
12107183 9 17616813232557311152
12236239 1 18113338588005528628
12596602 18 14836114489896276359
12757275 245 18409730660155070043
13167823 11 18408884014595081218
13288520 33 18410856564504501637
13740256 8 18411701002087530824
13911882 115 17917720071919586406
1420 363 18273497866865377638
14251732 16 18412259567554634792
14252887 29 17274830134132219148
15196674 1 18410575076083706820
15352361 1 18410574002336601571
17834072 33 18334298673790496716
18186145 218 13912618159630487660
18681886 176 18410291424613709544
19141452 34 18409733920230751365
200 152 18343581815877250192
20261772 1 17917989511854341830
20281475 54 18409733962774313885
20374829 77 18335135371462578792
21054139 6 18113898269505259770
21267235 1 18410863165431612982
21709351 56 18113897148307448476
221490 88 18263931097200345976
22485316 2 18336263453191721680
23402539 116 18260825969500942524
23557571 272 18272094868163173892
23559900 14 18412254039040590576
26918003 58 18272084959689556672
2871803 45 18261386763006436211
3004659 81 18186516622345330332
3268164 11 16515680009703275885
335352 9 18410291403117897757
3545911 37 18339360768883781244
4214541 1 18410856525370053281
4325135 7 18333735745222137372
474229 33 18412543206852179030
4921388 177 16371019532943367419
5104073 3 18271520901934955312
559249 180 18334853884038601683
67856867 119 18261395589686865484
7062679 117 18408606954897465902
7495541 125 18130784586248318320
77779 3 18411700950500534892
9709674 26 18409175389360931706

> <PUBCHEM_SHAPE_MULTIPOLES>
337.95
13.03
2.09
0.59
6.75
0.18
0
5.51
-0.19
-1.94
0
0.13
-0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.571

> <PUBCHEM_SHAPE_VOLUME>
192.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$