5309381
  -OEChem-04232420363D

 33 34  0     0  0  0  0  0  0999 V2000
    5.5396   -0.5508   -0.0967 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -1.4357   -1.6189 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -2.5577    0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    1.5050    0.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696    1.8712   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    2.0137   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -0.1710    0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    1.1265    0.9149 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -0.2659    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -1.4585    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    0.8474   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.7679   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -1.5378    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -0.4246   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.9293   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    0.6926    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -0.2122   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613    0.0993    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -0.5540   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -3.4519   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    2.7672    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    1.8060   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -1.0157    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -2.4711    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374   -0.4862   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -1.6127    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629   -0.0923    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -4.2341    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -3.9198   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -2.9308   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.2511    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    3.2319    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.5523   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5309381

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.08
11 -0.15
12 0.08
13 -0.15
14 0.18
15 0.71
16 0.05
17 0.12
18 0.11
19 0.18
2 -0.12
20 0.28
21 0.28
22 0.15
23 0.37
24 0.15
3 -0.36
4 -0.02
5 -0.36
6 -0.57
7 -0.55
8 -0.41
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
5 4 8 16 17 18 rings
6 9 10 11 12 13 14 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>
005103C500000001

> <PUBCHEM_MMFF94_ENERGY>
72.7012

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18187361051596881292
10366900 7 17895204263909703256
10616163 171 18413670206191781503
11578080 2 17058354028775562754
12107183 9 17476646378200206137
12236239 1 18272933803882339441
12403259 415 18040427789876902948
12553582 1 18341034256062479551
12616971 3 18413102861926991190
13140716 1 18334295392150867050
13167823 11 18342457023860817367
13583140 156 15864892361794105148
13836976 161 18333455335281518302
13862211 1 18189052006872458850
14528608 73 18410013247264722325
14790565 3 18412267254675857761
14849402 71 18341891948701354288
15196674 1 18337110171629199399
15375462 189 18342451522234571099
17834072 33 18342457058363129965
18681886 176 18341607101815820938
19050596 39 18411699863594175817
200 152 18410007706878112713
20028762 73 18342735209067445470
20645477 70 18261107427044771207
21033648 29 16733253603874514044
21054139 6 18412819201018317783
21267235 1 18410863139550981007
21709351 56 18335978671285417852
23402539 116 18187360995904783340
23558518 356 17394447344274652840
23559900 14 18120644739123302811
23566358 27 18340771425075246623
239999 70 18343026549435945686
335352 9 18408326597461461622
33824 294 18333168362403588882
34797466 226 16629973246841631861
350125 39 18335983082575792948
474 4 18188775066706018404
474229 33 18335140894827678634
5104073 3 18335985341174307272
633830 44 18413672417777562278
9709674 26 18190468164505222635
9999458 23 17894633660857297262

> <PUBCHEM_SHAPE_MULTIPOLES>
402.47
11.65
2.77
0.91
5.26
1.06
-0.15
-2.59
-0.18
-2.21
0.15
0.51
0.14
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.804

> <PUBCHEM_SHAPE_VOLUME>
231.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$