65392521
  -OEChem-04262409433D

 27 28  0     1  0  0  0  0  0999 V2000
   -4.9038   -0.1448   -0.9365 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9559   -0.5437   -0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    2.3889   -0.8579 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.0537    0.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7011   -1.0705   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.0587    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.1272    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -1.0415   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.1322    0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    1.3623   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.0640    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -1.3327    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    1.0599    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -1.3369   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -0.1407   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -0.9693   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -2.0398   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    0.8884    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.7945    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.6679    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -1.0637    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -2.0309   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.3607   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    2.0063    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -2.2743    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    1.9992    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -2.2800   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  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
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65392521

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.36
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
2 -0.56
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.56
4 0.2
6 0.28
7 0.14
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
5 2 4 5 6 8 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03E5CF8900000001

> <PUBCHEM_MMFF94_ENERGY>
37.7272

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18337969917044981292
10922523 26 18343866606304904255
12346645 44 9295285028245083336
12932764 1 17313098683344174171
13296908 3 16845576374662884338
13571099 22 18131354106810683646
13705890 14 18060419097275893794
14115302 16 18130788996810368455
14250199 8 18334863865310891949
14252887 29 13901914448456999471
14350558 41 17846785104432064126
14911166 2 18187363220745237355
14943859 89 16226049989704075659
14993402 34 18260266326165943371
15309172 13 13839984413152023347
15775835 57 17240480303831829531
16945 1 18261401022186875043
18186145 218 18114175363519823973
18981168 100 15793445047922049172
200 152 16702299035969865363
20201158 50 18060139829670072463
20233049 118 17385715872860693692
20279233 1 17989767808384849986
20645476 183 18114453527124813531
20871999 31 18336275543524601796
21119208 17 18408600362180571879
212847 35 16877932811725142069
21730867 7 17418091035758835114
22485316 2 16702294664014774959
23402539 116 18339353059427820060
23557571 272 18060414694881986545
23559900 14 18131063849253366704
2748010 2 17970641906725061153
296302 2 17275384317503442906
3060560 45 18261099773302474903
5262128 65 18340222854671864429
549884 4 17894634763841030860
57812782 119 17989203737455299466
69090 78 18060693996758200015
7364860 26 18199467838792690072
74978 22 18113623429540442643
81228 2 18045796593602279656
93112 12 18335985349948954759
9709674 26 17988928855311715999

> <PUBCHEM_SHAPE_MULTIPOLES>
299.71
7.22
1.61
1.15
3.72
0.53
-0.04
-1.36
2.17
-0.28
0.4
-0.34
0
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.94

> <PUBCHEM_SHAPE_VOLUME>
171.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$