16760158
  -OEChem-04242411193D

 32 34  0     1  0  0  0  0  0999 V2000
    4.3714   -1.5756    0.3437 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -1.2727    2.5873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345   -0.7672   -0.5924 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -0.3490   -1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    1.8182    0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    2.2927    0.8379 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    3.7329   -0.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -0.6243    0.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5438   -1.9747    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.2572   -0.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520    0.5338    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -1.5026   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -0.6678   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.9521    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -0.4137   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.9821    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.4436   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    2.6799   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -0.7277   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    3.4526    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065   -2.7778    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -1.9796    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -3.3218   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    0.6323    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    0.4630    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -1.1864   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -2.0999   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -0.1843   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092   -1.2039    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.2429   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    2.4986   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    4.1139    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16760158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
18
34
31
27
8
13
29
32
12
15
26
28
14
4
21
33
11
5
3
10
25
16
9
17
6
2
24
19
22
7
30
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 0.23
11 0.26
12 0.28
13 -0.14
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 0.04
19 0.18
2 -0.18
20 0.37
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.56
5 0.31
6 -0.71
7 -0.57
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 4 acceptor
3 5 7 18 cation
3 6 7 20 cation
5 4 8 9 10 12 rings
5 5 6 7 18 20 rings
6 13 14 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00FFBD5E00000001

> <PUBCHEM_MMFF94_ENERGY>
51.1119

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.27

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17109074598321369293
11578080 2 17316796405452242849
12293681 4 18335709304079893019
12553582 1 18267890326908605386
12788726 201 18047194055374064810
13009979 54 17703800227727467379
13134695 92 18410005554846212310
13681431 1 18341622541679820404
13899415 180 18267845264285556255
13911987 19 18262536874198224222
14004458 79 18053676775757138196
14181834 199 17774998041783718074
14817 1 8676744913495016955
14840074 17 18200020880931468016
14863182 85 16056886857306258767
15906896 17 17615428964323613690
16945 1 18192690453234119671
17357779 13 17986372421951931324
1813 80 18131080294129709958
18219364 16 17689455087923512897
18785283 64 18045221793258900177
20361792 2 18272935981473385567
20671657 53 18342739589823083391
21041028 32 18411980239296856429
21296965 67 18342172211457472263
21304303 282 17251426835745616188
21503847 285 18409730647834716209
21524375 3 17475513253583416392
23175994 123 18335141964205924454
23402539 116 18269266877038579302
23419403 2 18044346445128564652
23526113 38 18187082883892889787
23557571 272 18128537064053371622
23558518 356 17756994402700523922
23559900 14 17531247317902421247
23566358 27 18123746723745890087
238 59 17907571781073106559
25 1 18122062276042227949
2748010 2 18197755757200822061
3250762 1 17900829562660342114
3286 77 18261108604098185375
5845 1 17559413369868752018
7164475 11 18121506748082457806
7364860 26 18339358698788380271
7495541 125 18334302002353727835
81228 2 18051990129373216050

> <PUBCHEM_SHAPE_MULTIPOLES>
400.46
5.99
3.52
1.64
2.55
5.37
-0.49
-4.88
1.43
-1.58
-0.11
0.29
-0.73
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.284

> <PUBCHEM_SHAPE_VOLUME>
235.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$