52181832
  -OEChem-04242412043D

 38 40  0     0  0  0  0  0  0999 V2000
    5.0018   -3.6317    0.2353 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    2.4595   -1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    0.3278   -1.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    1.6652    0.5620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    1.3558    0.6297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    2.6310   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    1.4627   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    2.7960    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -0.5715   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    0.0937    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    0.3433   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    1.5895   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -1.8700   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680   -0.5602    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.3783    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -2.5058   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -1.8644    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -0.8765   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -0.8065    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    1.6709    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -2.0611   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0261    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    2.5782   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    3.5364   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    3.7046    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    2.8922    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    0.1739   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    0.8941    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -2.3657   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -0.0705    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103   -3.5186   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049   -2.3845    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -0.9199   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6578   -0.7795    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    2.2515   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    2.2613    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260    1.5097    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -3.0030   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52181832

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
28
19
10
3
14
25
12
18
11
9
21
7
5
24
26
17
8
22
1
13
27
15
20
16
29
6
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 0.23
11 0.09
12 0.54
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 -0.15
22 0.11
27 0.27
28 0.37
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
4 -0.73
5 -0.57
6 0.18
7 0.01
8 0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
3 3 5 7 cation
5 3 5 7 9 10 rings
6 11 15 18 19 21 22 rings
6 9 10 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
031C3B4800000002

> <PUBCHEM_MMFF94_ENERGY>
43.5891

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17968103070342771338
12107183 9 18270133327220362833
12174731 88 17250883651105954970
12553582 1 18270120239848291597
12596599 1 18059312967056288819
12596602 18 17131280193447951675
12633257 1 18202013109716608095
13103583 49 17917162640798154169
13544653 18 18408602573698599172
13551218 46 18412267246587096155
13911852 28 18410575128420308619
14341114 176 18411986866273132063
14863182 85 18337956813479848724
14866123 147 18267869372638543585
15196674 1 18411418401502217520
15352361 1 18410292523339347163
15537594 2 18340219573459067159
16110190 28 18272655644662735211
16126227 98 17695336363780999816
17492 89 18409728426751224026
17780758 139 17987796289604742978
17857418 61 18271242837289026839
1813 80 17821452382630576013
19141452 34 18337956662818863625
20291156 8 18411136926662838829
20775530 9 18408880711538572246
21315759 227 17822292443636727411
21673915 165 18412542149751887570
221490 88 18339921499045563520
23379529 103 18053669075498539406
23559900 14 18267853996407911752
314194 84 18267305520224687353
316301 35 18265046934764140538
3421961 26 18268147737557979769
3737641 26 18341899584498357286
44062 13 18115866295969897205
463206 1 18266461090757423859
5104073 3 18272086050721844960
5365585 94 18187092745143355851
56633871 153 18342745096377436111
6431902 208 18409442553786323306
6823239 73 17630915779079972628
7808743 9 9366757686381627838
7970288 3 18265895946503319907
88748 71 18407763629389310427
9709674 26 18261116283103591186

> <PUBCHEM_SHAPE_MULTIPOLES>
437.88
12.42
3.92
0.95
0.41
0.65
0
10.06
2.47
-2.12
-0.08
0.57
0
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.987

> <PUBCHEM_SHAPE_VOLUME>
249.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$