53556044
  -OEChem-05052412243D

 32 34  0     0  0  0  0  0  0999 V2000
   -5.1425   -1.7050    1.6571 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -2.1313   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -1.5927   -0.7763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.7667    0.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    2.2400   -1.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -0.6619   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    0.5129    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   -0.1018   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.1774   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -0.9086   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    0.0342    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -1.3827   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    1.4516    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.3145   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    1.2137    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650   -0.7233    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441   -0.2173    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    1.5509   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363   -0.4871    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915    0.6500    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -2.4385   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.8295   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    2.3744    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    1.9559    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.6062    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -0.7640    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   -0.8030   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    0.7217    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    2.4333   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580    0.8491    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    3.0579   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991    2.0908   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53556044

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 -0.15
11 -0.14
12 0.63
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 0.11
2 -0.57
20 -0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.55
30 0.15
31 0.4
32 0.4
4 -0.63
5 -0.9
6 0.12
7 0.18
8 0.36
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
6 3 4 6 7 8 12 rings
6 6 7 10 11 13 15 rings
6 9 14 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
64

> <PUBCHEM_CONFORMER_ID>
0331334C00000001

> <PUBCHEM_MMFF94_ENERGY>
70.198

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338226176812399808
12107183 9 16811772821997003608
12236239 1 15502381119000184633
12403259 118 18260823821500810604
12403259 415 18343860035258480448
12403814 3 18411131459433013911
12507560 40 18409166636122299208
12596602 18 16732986457167353648
13140716 1 17987228005855873154
13214271 11 18408319978442065765
13583140 156 17750774636708690084
13675066 3 18410854382444824490
14289901 80 17530970146229395496
15099037 37 18260551147549873147
15196674 1 18130218367703276646
15219456 202 18412263900548726397
15295992 7 16558183946673152106
15309172 13 18131914858009790359
16988056 13 14001496812811034525
18186145 218 17632574963759494608
18222031 100 14996278158591834362
19433438 28 18335419088480835504
19489759 90 17603865602904061123
200 152 17704064080358299821
20261772 1 18341613771251223735
204376 136 18060418027518080263
20645477 56 18271513299859061216
20645477 70 17916580925858498430
21033648 29 18200858622133202712
21065201 7 17895191060900459049
21202864 24 18059576957474728575
21682296 61 17915468194648894174
22079108 93 17131835425688357971
22122407 14 17060072453817226049
22182313 1 18341334379344026300
22224240 67 18060705018019048883
22854114 59 18272371975036656291
2297311 6 18187090541703488292
23402539 116 17894346687858165487
23557571 272 18187649063967737789
23559900 14 18042409019266583182
23569943 247 16342315540850652910
335352 9 18130784556420690196
350125 39 17986667284426079734
5104073 3 18338235959840279131
59755656 520 16773804709388243062
602551 16 17676776451871545722
69090 78 18202274827384736870
7495541 125 18333453166338864472
81228 2 17623258960282211326

> <PUBCHEM_SHAPE_MULTIPOLES>
396.72
11.5
1.94
1.16
4.06
0.16
0.03
-1.26
4.18
-1.53
-0.38
-0.58
-0.24
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.808

> <PUBCHEM_SHAPE_VOLUME>
222.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$