6230
 OpenBabel05082101303D

 48 51  0  0  1  0  0  0  0  0999 V2000
   -4.7129   -0.9718    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -0.0697   -0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.7945    0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2961   -0.5068    0.5039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0823    0.7832    0.5697 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6357   -0.4219   -0.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5927   -1.6968   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -0.1564    0.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4745    1.8958    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -1.7549    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -0.4023    0.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8971    1.3230    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    2.1219    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -0.7822    2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    2.0184   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    0.8637   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.6309   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -0.2753   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822   -1.5102    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.9535   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985   -0.2025   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459   -0.3724   -2.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    0.8895   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    0.6232    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.2801   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -1.6245   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -2.6418    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    2.8250    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    2.1260    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -2.0434    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -2.5556   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -0.3633    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    1.4019    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    1.9135   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    2.5133    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    2.8794   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -1.7218    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -0.8768    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    0.0056    2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.9694   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    1.8887   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -1.7385   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -2.5462    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135   -1.8996    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -2.3316   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -1.5738    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    1.8563   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -0.4586   -3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 44  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  6  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  1  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6230

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
15 0.14
16 -0.28
18 -0.2
19 0.06
2 -0.57
20 -0.14
21 0.49
22 -0.18
44 0.4
47 0.15
48 0.18
8 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 22 hydrophobe
5 3 4 8 9 12 rings
6 11 16 17 19 20 21 rings
6 3 4 5 6 7 10 rings
6 5 6 11 13 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0000185600000002

>  <PUBCHEM_MMFF94_ENERGY>
69.781

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201717328124453209
11315181 36 18334016103518036616
11578080 2 16661758848822626991
12011746 2 18335417958782948356
12107183 9 17617380585052658026
12236239 1 17775006803849155371
12403259 415 17749383797887245477
12553582 1 18342172288824607032
12788726 201 17774181031772944064
13140716 1 18197225964394809242
13224815 77 18201165377307957498
13583140 156 17312823796494062850
13862211 1 18411697678078359690
14289901 80 15482682294277929058
15196674 1 18410579440139718842
15788980 27 18060421304867972004
15880784 105 17060334145863190800
16945 1 18268996547353977505
17349148 13 18201998837170855894
17357779 13 18113887247922788012
18186145 218 17748825207040591489
192875 21 18272079517950031941
19489759 90 15502373426529180279
19862831 5 18187079568256985442
200 152 18272369771723727672
20645477 70 18408045121836014598
20775438 99 16691560333972962639
21033648 29 17168133555537258397
21267235 1 18338529585817721410
23402539 116 18272368655053485676
23557571 272 13973697100100411387
23559900 14 18339921640753688968
335352 9 18410296869603709829
34934 24 18409729565228560050
350125 39 18411424990594473313
4214541 1 18409452466217018456
46194498 28 17096091418822644501
4921388 177 16009044928669353233
5104073 3 18410297990737874392
542803 24 14345793838542309768
602551 16 15841543124097014782
9709674 26 18341903948122086366

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.52
2
1.34
7.75
0.43
-0.51
-1.37
-2.13
0.32
0.17
-2.16
-0.25
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
948.238

>  <PUBCHEM_SHAPE_VOLUME>
240.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
