5314067
 OpenBabel01122615033D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.8140   -2.1642    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -0.0378   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    0.2269    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -1.0183    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    1.3832    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -1.1073    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    0.0489    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    1.2942   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    0.3471    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    1.2924   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    1.3715   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -2.8202   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    1.1838   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    2.3720    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.0771    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    2.2315   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.4049    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    2.0481   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149    0.5797    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    1.2833   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972    2.3362    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -2.1589   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -3.1589   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -3.6939   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    0.9278   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    1.6816   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123    1.8422    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  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  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5314067

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.29
11 0.14
12 0.28
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
3 0.03
4 0.08
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051161300000001

>  <PUBCHEM_MMFF94_ENERGY>
52.1382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18410579504453516924
12138202 78 18266178318557762119
12346645 44 18412265017061219745
13380535 21 18411986845209641755
13380535 76 18407759248285285275
14325111 11 18408603686216435008
14576447 43 18057582430913298551
14617773 55 17630328524181182825
15219456 202 18335147470607088795
15669948 3 18048877687439673672
15775835 57 18260828232732683024
161256 15 18192432961381189727
16945 1 18343012303060806809
17846911 113 18411414051038359744
193761 8 17978228257810507112
20588541 1 18408324393272845937
20645476 183 17677907914304166854
20645477 56 18266178516881125344
20645477 70 18267858390312027271
20871998 184 17979648045460704182
21499 59 18409725187992266765
21501502 16 18126848188228124993
21524375 3 18334853952547159912
23235685 24 18335976545123657577
23402539 116 18270955851742941428
23402655 69 18339908335219202365
23463225 33 18261666000573944856
23552423 10 18193556662380983683
25 1 18410289211798359561
2748010 2 18049718826224043089
3071541 12 18195813959562760816
3071541 250 18053953844034307126
3071541 37 18336267855643846542
366044 4 18409728504012857296
449060 62 18340768156900000441
528886 8 18410288155093895728
7364860 26 18269836411176579502
81228 2 17474091576622356514
81539 233 18334292046080959014

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.12
2.39
0.69
0.07
1.95
0.03
-4.16
0.73
1.14
0.36
0.09
0.12
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.617

>  <PUBCHEM_SHAPE_VOLUME>
150.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$