7122
  -OEChem-10241502373D

 23 24  0     0  0  0  0  0  0999 V2000
   -3.2866   -1.5436   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -0.5676    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    0.8050    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    0.0368    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.9350    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    1.3866    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.5320   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.1727   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -1.1488   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    0.2010   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.3604    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823    0.7158   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -1.9910    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    2.8304   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    2.1777    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -2.5930   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    2.2219   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -1.9048   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    0.4987   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    1.3282    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    0.2396   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    1.3273   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7122

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 0.42
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 7 rings
6 2 3 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001BD200000001

> <PUBCHEM_MMFF94_ENERGY>
38.8749

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408882914830090161
10219947 1 18272371970615166382
10608611 8 18409443687335695749
10967382 1 18338516339579248870
11132069 177 18412258432701891872
11471102 20 18410569578525665557
11769659 78 18409725157916952442
11806522 49 18266735973233524687
12032990 46 18410862065851367950
12932764 1 17313093138509739827
13296908 3 18409168822466374579
14144814 61 18412546500474533387
14251717 144 18411414050779714959
14325111 11 18410575110549031169
14576447 43 18056183903129910783
15196674 1 18410574002373596294
15442244 35 18123753054094459304
15536298 74 18343584044917712952
16945 1 18410575110659898400
17844478 74 18040437676690852621
18186145 218 17822006501867245311
193761 8 17689998933830421539
19591789 44 16100248615219291893
200 152 18059565884847903621
20201158 50 18408041801304061899
20645477 70 18412259498128562255
20871998 22 18199192784971227102
21267235 1 18411146830862893015
21501502 16 18338521811684251064
21501925 9 18410846685578690930
23402539 116 18411408514862243574
23402655 69 18411697660434293157
23463225 33 18410012126251656836
23552423 10 18260833657249692220
23559900 14 18338794521049532970
2748010 2 18338792295739437612
3312278 4 18411421717512382281
5104073 3 18410573998041661259
528886 8 18411976970631253554
53812653 166 18343014527753821368
581208 293 18411696625526379680
7364860 26 18269555112336083288
8809292 202 18260553320281475499

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.19
1.73
0.61
2.31
0.08
0
-0.87
0
-0.15
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.746

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
