63484234
  -OEChem-04242416473D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.9268    3.5555    0.5135 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072   -0.6937   -0.4754 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -0.9092    2.7051 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    0.8594   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011   -1.6235    0.1768 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8822   -2.6886   -0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    0.1303    0.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -1.6567   -0.1871 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.6428   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -0.0645    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    0.5654   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -0.5030   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    1.8012    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.4903   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    0.6681    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    1.8138    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.5374    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    0.2278   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -0.7182    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    0.0470   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -0.4261   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.3956   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -0.0911    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982    0.7143    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    2.7041    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.6035   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -1.0869    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    0.2821   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
63484234

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
10
11
14
3
6
5
4
13
9
8
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.12
11 0.54
12 -0.15
13 0.08
14 0.13
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 0.08
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.18
4 -0.57
5 -0.52
6 -0.52
7 -0.55
8 0.91
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 hydrophobe
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
6 10 17 18 19 20 21 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03C8B14A00000001

> <PUBCHEM_MMFF94_ENERGY>
69.2864

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17702932635200330681
10369192 42 17199643493474883680
10447042 23 16153420637209614594
10595046 47 18408891711851533628
11046707 91 18408319999674140013
11056379 131 18339929203484046428
11315181 36 18408608058450937956
11370993 144 16343436015917815567
11545043 162 17846778494588262978
12107183 9 17399233054486129136
12236239 1 18113904848740607148
12553582 1 18339632434635229223
12596602 18 18335421270804425292
12788726 201 18334292024943765593
13288520 33 18411421717739209623
13583140 156 17417802899150536094
13782708 43 17418092109727772918
13911987 19 15575298544142854622
14787075 74 18189619513322139172
15183329 4 17168408412660300047
15537594 2 17968381151851803363
17138139 8 17751070529880850787
17844677 252 18130794464435845648
18222031 100 18201992283409374181
18927931 339 18202283597945215607
200 152 17167861941736659756
20511986 3 17822280241745421637
20600515 1 18059029301905402025
20645477 70 15647050430919083386
21033648 29 16558455397021802281
21054139 6 17894630374943948706
21065201 7 18129381514589478012
21267235 1 18408892866760113555
21650355 55 18342455929061375481
2297311 6 18272658926260401044
23366157 5 18047474714808668693
23402539 116 18408323268017794892
23557571 272 17917158191085999725
23559900 14 18343860009108842336
351380 3 18260266382417723915
5104073 3 18202285822453659376
5265222 85 17917715755951844038
57724786 102 14907889531458448426
602551 16 18272649073568760478
633830 44 12463575101162630996
7495541 125 17846497054593685456
7970288 3 18340766065230718583

> <PUBCHEM_SHAPE_MULTIPOLES>
430.34
13.43
2.51
1.52
11.51
1.62
0.74
-6.8
-0.97
-4.66
0.21
1.6
-0.21
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.636

> <PUBCHEM_SHAPE_VOLUME>
258.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$