42864
  -OEChem-04232408353D

 30 30  0     0  0  0  0  0  0999 V2000
    1.6104    2.5445    0.5960 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512   -0.2592    0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -0.9281    1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -0.6286    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    0.0979   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    0.1803   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    0.0100    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -2.1028    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    1.2516   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -0.8518   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.2612   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    1.2925   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -0.8108   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    0.3043   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -0.3610    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -0.5765    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -0.4140   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.0965   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -0.0329    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    1.0352    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622   -0.5377    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -2.6567    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -2.2467    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -2.5652   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -1.6899   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.1260    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -1.6206   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -0.1907   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    1.3463   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412   -0.6903    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42864

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 0.2
15 0.66
2 -0.65
25 0.15
26 0.15
27 0.15
3 -0.57
30 0.5
5 0.14
6 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
3 4 7 8 hydrophobe
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000A77000000001

> <PUBCHEM_MMFF94_ENERGY>
33.5361

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18343297063819497584
11206711 2 11530752696048141647
11471102 22 18413389843030695572
11769659 78 16950278507462887442
11796584 16 17458345230489119795
12202030 40 17096066082915890802
12251169 10 18273212023321228143
124424 183 18334569106174206941
12633257 1 18339941371701130155
12644460 14 18339366378375002488
12670546 177 11026099974423279827
12824470 246 17096915872576654690
13172582 1 18060698403067279956
13705890 14 16950282901588841436
14252887 29 18201159867229128014
14350558 41 17458634397182421614
15375462 189 18411131442342893310
15422964 175 18261949627308515858
15653759 3 18259702302803209005
16945 1 18201997729006016444
18186145 218 15338840832852125260
20231682 184 13110963132359891680
20559304 39 18411703179767916396
20645477 70 17603871130310991891
21501502 16 17914326033625902109
23114952 82 9942989761556733305
231179 274 11672063047357284702
23382010 3 7925328715580899886
23557571 272 14852145356945060980
23558518 356 16902983302911119032
23559900 14 17749110019001299437
2748010 2 17700138694571002820
31174 14 18336824294258470828
4047638 21 13614246979224692007
4175511 335 8142097437402902888
449060 23 15068620482996550111
474 4 15841544201917670730
4990 188 12757153480581176753
81228 2 17909553856888511228

> <PUBCHEM_SHAPE_MULTIPOLES>
298.82
6.89
1.81
1.38
5.03
0.77
-0.26
-2.08
-3.01
-1.49
-0.2
-0.12
-0.29
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.198

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$