2441
  -OEChem-05082400383D

 29 31  0     0  0  0  0  0  0999 V2000
   -0.7568   -4.4569    0.8210 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    3.4938   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    1.2084   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    1.9496    0.7942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.5016   -0.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.3230    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.0739   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    0.7435    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.6349    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    2.3181    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    0.4233    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -1.1564   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    2.4062   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -2.6952    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -2.4584   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    1.0623    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.7246    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -0.8040   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961   -0.2254   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.2475   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.8363    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    3.3060    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    1.6324    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -0.9918   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961   -3.2741   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    1.7965    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    1.1991    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -1.5510   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.5046   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2441

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 0.31
11 0.4
12 -0.15
13 0.57
14 0.11
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.57
20 0.37
21 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
4 -0.7
5 -0.62
6 0.09
7 0.12
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 5 11 16 17 18 19 rings
6 6 7 9 12 14 15 rings
7 3 4 6 7 8 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000098900000001

> <PUBCHEM_MMFF94_ENERGY>
72.7885

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 15729740516760906684
11582403 64 16475923842649835008
116883 192 18340769367795902357
12173636 292 18336261237025644173
12500047 106 18337955580686948188
12532896 13 18267589013466976313
12553582 1 17978242869347374310
12592029 89 17977110054701116313
12730499 353 17833276324850200873
12788726 201 18411130368131740035
13140716 1 18051415363811938706
13294875 104 17837193892989145048
14022347 108 18190459544315832123
14115302 16 18043248139838102303
14790565 3 18410580578697208857
15415430 2 18411417353604342691
16752209 62 18336814329997316451
167882 2 17470163661447338029
16945 1 18335419109818313699
17134986 127 17976255738166227117
17357779 13 18200016490767847485
18785283 64 17040366709565863625
19049666 15 18272091574129018606
19591789 44 18268155249529295651
20510252 161 18412825797945003569
20645476 183 18187933815629792780
20645477 70 16463879087973553039
21285901 2 18201723993782068903
21452121 199 17613996713174124118
21665056 4 18336834078367894906
23402539 116 18340192094089515399
23419403 2 17202465861911955969
23557571 272 18269843171702951868
23559900 14 18129380394299514950
2748010 2 17693081277324464177
3084891 72 18337662105303093683
314173 41 17831581250859346450
46194498 28 16683957249742846031
7364860 26 17401483745654932441
81228 2 18340217387204695113
8809292 202 18342178886131724398
9709674 26 18272373083676373454

> <PUBCHEM_SHAPE_MULTIPOLES>
376.14
5.77
4.38
1.04
6.8
0.73
0
1.6
1.2
-4.85
-0.86
0.17
0.05
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.883

> <PUBCHEM_SHAPE_VOLUME>
208.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$