5343230
  -OEChem-04262409403D

 34 36  0     0  0  0  0  0  0999 V2000
    5.0919   -2.4861    0.0340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.6538   -1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -1.1578    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    1.4194    1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7912    0.4917   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    0.6239   -0.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    2.0158   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    1.1814   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -0.0959   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    2.3565   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.0167    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    1.1358   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    0.5685   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -1.4945    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    3.7624   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -0.1564   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655   -0.0876    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -2.2195    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401   -1.5504    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -0.7093    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    0.5854   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204   -1.8121    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -1.7340   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    2.0627   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.6551   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -2.1086    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    3.9616    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    3.9223   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    4.4564   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -3.3057    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -0.4424    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9243   -2.5695    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939   -2.3371   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    1.9155    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5343230

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
15
5
19
14
20
6
13
17
16
4
18
11
2
10
1
8
3
7
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.37
11 0.62
12 -0.11
13 -0.15
14 -0.15
15 0.06
16 0.09
17 0.09
18 -0.15
19 0.18
2 -0.28
20 -0.15
21 0.63
22 -0.15
23 -0.01
24 0.15
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.65
5 -0.57
6 -0.11
7 -0.51
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
3 4 5 21 anion
5 2 17 20 22 23 rings
5 6 7 8 10 11 rings
6 9 13 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005187FE00000009

> <PUBCHEM_MMFF94_ENERGY>
82.777

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18186801400431739318
10366900 7 18335146409950620576
10670039 82 18261408715381008348
11045515 52 18113617868033171965
11806522 49 18335140886126707829
11963148 33 18335697308063279146
12107183 9 17398949380259361594
12166972 35 17749113288088545036
12236239 1 17846501448060567875
12403259 226 18339356366832628688
12516196 113 18411418449353545291
12553582 1 18341037610305493191
12596602 18 17203334454602008835
12788726 201 18334571330539823227
12916754 54 18269839722670068450
13544653 18 18335144189436508901
13862211 1 18410007771038923530
14767858 380 18262528107863563308
14787075 74 18261113005938088112
14840074 17 18059856207378188295
15196674 1 18410293566847543050
15352361 1 18409449202585231339
15880784 105 18201723933415227627
15927050 60 17404307785552877764
17349148 13 17749679514595480442
17492 89 18266458707330376538
17844677 252 18340773641462324612
1813 80 18271260390836294181
18927931 339 18339648828446270671
200 152 18407759240148823271
20286276 3 18123477068291921534
21049683 271 18116724117235919685
21065198 57 17978510836793941568
21267235 1 18410865377297559479
21641784 216 18114477694341410044
221490 88 18268431235558972278
22950370 63 18412267242149392147
23402539 116 18408601444485963285
23522609 53 18054823708198717064
23558518 356 18116444639044110673
23559900 14 17909259192357027610
283562 15 18335701603235296641
2871803 45 18261390022812858322
314194 84 18340769338126925947
335352 9 18410574003592142397
350125 39 18339643339783806754
4214541 1 18194402195570985440
4325135 7 18408042930970105862
474229 33 18409729581933883290
5104073 3 18340767023049643136
5283173 99 17968086478878682381
5486654 2 18408889567861246430
59755656 215 18408326597082082070
6913067 236 17822280310406447668
7495541 125 17917703592002964266
7970288 3 18411696621596318815
9709674 26 18266746770554661310
9862886 166 17168432683051069395

> <PUBCHEM_SHAPE_MULTIPOLES>
441.76
13.38
3.03
0.8
1.92
1.65
0.03
-6.51
-0.06
-0.73
0.02
-0.37
-0.1
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.819

> <PUBCHEM_SHAPE_VOLUME>
241.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$