6697
  -OEChem-10091909173D

 28 31  0     0  0  0  0  0  0999 V2000
    0.9059   -2.8906    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.1171    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    1.1090    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -1.2586    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    0.6944    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -0.6733    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    0.4957   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -1.6981    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    2.4599    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    1.8501   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.4865   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    1.6101   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -1.1025    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    2.8256    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -1.8393   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    1.1855   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -0.1696   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    3.2691    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -3.2901    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447    2.1597   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -0.2052   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    2.6833   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869   -2.1590    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    3.8764    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162   -2.5889   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    1.9200   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -0.4988   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6697

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
4 0.09
6 0.09
8 0.4
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
6 2 3 4 5 6 8 rings
6 2 3 7 9 11 15 rings
6 2 4 7 10 12 16 rings
6 5 6 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00001A2900000001

> <PUBCHEM_MMFF94_ENERGY>
61.1047

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197472131637331232
10411042 1 17906172102634570242
10493431 412 18198070188005342929
10608611 8 18412543197882221824
10616163 171 18410857646446097422
10967382 1 18050285873296481957
11132069 177 18412258462845849216
11680986 33 18122630452743852203
12403259 226 18341889727506208512
12553582 1 17979075208170697286
12730499 353 17323231516704199973
13027679 85 18339641269382840269
13140716 1 18410857684921234545
13380535 76 18267299841929775382
13583140 156 14261363435361281199
138480 1 16465018611600099621
14178342 30 18265602196414547400
14223421 5 18339645538089663590
14614273 12 18260541200083973021
14790565 3 17904503031452132293
15196674 1 18410575110453988198
15442244 35 18264766567593391498
15536298 74 18342740745385063566
16945 1 18266740190500713799
17492 89 18408602530987037258
17804303 29 18412548674208013460
193761 8 18194683670204804743
19591789 44 18411703192294264742
20510252 161 18343022224345758912
20905425 154 18341615871553678150
21029758 11 18268985561265263221
21267235 1 18337963371204027274
21501502 16 18337669694187961226
2334 1 18266459991092340806
23366157 5 17897735266910819234
23402539 116 18270673298296708462
23463225 33 18336264630186645726
23559900 14 18271524183706816918
238 59 16382794993028869453
2748010 2 18339358694335092255
2871803 45 18410287025781176023
335352 9 18122624955380717150
34934 24 18410849971756186423
350125 39 18266182738073808904
43471831 8 18335416850898092530
5104073 3 18411417302528790808
589210 1 18195246615910673095
7097593 13 17681536057683863938
7364860 26 18053100614742893750
8809292 202 18334579070050025011
9709674 26 18342178826007756158

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
6.01
3.1
0.61
2.94
0.22
0
0.02
0
-1.39
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.899

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$