6301
  -OEChem-05092406023D

 21 22  0     0  0  0  0  0  0999 V2000
    1.2345    3.2807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -1.4712   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -1.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    1.6234   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -0.4276    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    0.9521   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    2.7093   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    1.5020   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -2.2708    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -0.9497    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -0.9505   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -2.9268   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6301

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.17
11 -0.15
12 0.18
13 -0.15
14 0.14
15 0.15
16 0.15
17 0.15
2 -0.18
21 0.45
3 -0.53
4 -0.62
6 0.31
7 0.08
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 donor
1 4 acceptor
6 4 5 6 8 10 11 rings
6 5 6 7 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000189D00000001

> <PUBCHEM_MMFF94_ENERGY>
38.0156

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18411139117254318154
10967382 1 18266741479017445252
11132069 177 18338792291607818698
11471102 20 18410288138425508543
11680986 33 18119534481577055570
12032990 46 18340209592108337694
12382932 28 18196649588510634080
12423570 1 11327356101747025600
13140716 1 18339356349699992224
13380535 76 17978505665632465080
13380536 305 18266748054701974852
13897977 150 18121779701616972085
14251717 144 18268142244400069263
15536298 74 18271806847798650872
16945 1 18410575136281846725
17990270 104 18409728465041640545
193761 8 17906453586458918310
19591789 44 17256819317161173128
200 152 18130775760069296047
20201158 50 18337107865395285263
20559304 39 18338236067372930576
20645477 70 18264761233476118503
20871998 22 18199759046064917262
21501502 16 18410581686334079793
221490 88 18263649626814300451
2334 1 18410575102222977100
23402539 116 18270108020792941430
23463225 33 18336264535892693442
23552423 10 18409167740134577013
241688 4 18266178327295584896
2748010 2 18411409592862130972
3312278 4 18266179413885140354
528886 8 18267297630032174042
54173680 148 17977946787286687986
5493415 88 18410852144424010913
7364860 26 18269274728328415096
7832392 63 18268711610897584649
81228 2 17906460926510820984
8809292 202 18187653517674919387

> <PUBCHEM_SHAPE_MULTIPOLES>
281
5.03
2.87
0.61
1.67
1.52
0
-2.4
0
-1.42
0
-0.02
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.558

> <PUBCHEM_SHAPE_VOLUME>
159.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$