72135
  -OEChem-04242411403D

 32 32  0     1  0  0  0  0  0999 V2000
    0.4483    1.6486   -1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -2.2987    1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    1.3211    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    1.4495   -0.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -0.4748    0.7672 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -0.4056    0.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0750   -0.4393   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.1203   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.4621    1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.9718   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -1.1626    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    0.1015    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.2481   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.5621   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    0.8000    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -1.4081   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -1.4210    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    1.1666   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -0.4511   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.3326    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    0.1908    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    1.5285    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.9121    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7610    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -1.8225   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    2.3883   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -0.9591    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -0.0894   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    1.5859   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    0.5400    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -2.0444   -3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504   -0.9203   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72135

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
3
19
5
14
12
13
1
7
16
4
17
10
18
6
11
15
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.57
11 0.57
13 -0.29
15 0.69
16 -0.3
2 -0.57
25 0.15
26 0.37
27 0.37
3 -0.57
31 0.15
32 0.15
4 -0.49
5 -0.49
7 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 14 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 9 hydrophobe
6 4 5 7 10 11 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000119C700000002

> <PUBCHEM_MMFF94_ENERGY>
40.8039

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 17632856417060850373
11132069 177 17313383448403067952
12119455 92 18059288769025660532
12138202 97 16702300191247269348
12173636 292 18187356636897930746
12423570 1 9836656395735159031
13024252 1 12252173052730473822
13214271 11 18335701693450429246
13464514 151 17129599929259305273
14577589 140 18131354145887382494
14817 1 13869217785893017231
14993402 34 18113891676276272773
15219456 202 18271818864758643854
15557651 10 18128235827473020681
15775835 57 17988918946737339087
16945 1 18262250970386979085
200 152 11314027980956899448
20473742 2 17629765556610107431
20653085 51 16056299717880449088
21061003 4 13840270311639132399
23402539 116 18338795719319119183
23419403 2 17554373221104386079
25 1 17060058094871096744
2748010 2 17608938581956073061
4175511 318 18131071554308715716
53812654 72 17677050277474519958
68250623 7 17826252953122946996
81228 2 17412710137347666735

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
5.5
1.77
1.59
5.88
1.17
-0.22
-2.32
0.66
-0.89
0.23
-0.5
0.04
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.429

> <PUBCHEM_SHAPE_VOLUME>
172.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$