5307801
  -OEChem-04262402343D

 31 33  0     0  0  0  0  0  0999 V2000
    6.3782   -0.0581    0.6381 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    0.4036   -0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.7368   -0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -1.7622    0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    1.7081   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    0.3608    0.3468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -0.1360   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.4033    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -1.4724   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -2.2629   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    0.5540   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    1.6186    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -3.7653   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.1958   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -0.2727    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    2.8082    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.0136   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -0.4549    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    0.1884    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.9956   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    1.6520   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -4.1804    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -4.0796   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -4.1593   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    1.8412   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -0.7649    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    3.4078    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    3.4336   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3784    2.5301    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    1.5219   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682   -1.0958    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5307801

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.11
10 0.37
11 0.1
12 0.34
13 0.06
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 0.11
2 0.6
20 0.15
21 0.4
25 0.15
26 0.15
3 -0.6
30 0.15
31 0.15
4 -0.58
5 -0.71
6 -0.57
7 0.07
8 0.31
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0050FD9900000001

> <PUBCHEM_MMFF94_ENERGY>
55.7079

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18199731675055524336
10411042 1 17835519697611042759
10616163 171 18337673126310624382
11315181 36 18261106418049106096
11405975 8 18411133684611396560
11796584 16 18272937103546572150
12107183 9 18119803617434660474
12173636 292 18411976983727093685
12236239 1 18113618993356300736
12251169 10 18334293171462571788
12390115 104 18129116553978688409
12500047 106 18343016692422398738
12616971 3 17530681022791533044
12788726 201 18120101825277284987
13140716 1 18050855721468956499
13167823 11 18260548969969825034
13583140 156 17560794481233252054
13675066 3 17988924505216323990
13862211 1 18196372739942493863
14178342 30 18265316469462476642
14420673 8 18264490577591137370
15042514 8 18265902547994628347
15537594 2 17603863365632580930
15669948 3 18338518667551958191
15842332 3 17896612871485664196
16752209 62 18341320189004617079
17804303 29 18341895250538531082
1813 80 16950568732095251606
18222031 100 11242554253437354289
19050596 39 18113617911040307960
19141452 34 18408038490628042750
19422 9 18187365497394467478
19489759 90 18059851770502936416
20279233 1 16845577539026205180
20510252 161 18272099313760059633
20554085 129 17914874475496620713
20681677 155 18409446977813037434
21065198 57 18341890848814413152
21267235 1 18261398892099744098
212916 134 18271513196389274401
23402539 116 18272925012121578365
23503953 91 18335132103609755488
23557571 272 18130790100790965392
23558518 356 18118126007092359396
23559900 14 18129958784375256606
23598291 2 18042126621277585956
23728640 28 18410294752491132267
3091708 16 8981016039526680299
4214541 1 18410572903347356132
495365 180 17274255033521314198
5104073 3 18187925127591688968
5364581 5 17912063243714243112
53777708 50 18117565243709834748
5385378 56 18052829052856735625
559249 180 18335134272446992098
573450 72 18336259128597290226
58807428 26 18265059042002284019
5924683 9 18128809918703931486
7064713 232 18410002222415716666
7097593 13 18260537905970826226
7226269 152 17988924431827775856
7364860 26 17837494047116437287
77188 2 17619907696792343535
9709674 26 18271814552944009390
9862522 239 18042674014743858285
9981440 41 18338241440893905297

> <PUBCHEM_SHAPE_MULTIPOLES>
372.05
11.03
2.84
0.88
11.94
2.03
0.01
-4.41
-2.43
-4.76
0.12
0.72
-0.11
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.462

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$