579336
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
   -4.1561   -0.5355   -1.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -1.1323    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.8986   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228    0.1669    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    0.3558   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.3840   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    1.5790   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    0.0015    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.6668    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -2.2233   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541   -0.2310   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    2.6786    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -0.3602    0.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7432    0.8820    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -0.8040   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -1.7635   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    0.4777   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    0.2704    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    1.8705   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    2.4111    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    0.8783    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.8311    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.5278    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -0.9043    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -2.0004    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -2.5672   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -1.8921   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -3.1127   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -1.1209   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    0.5985   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    3.2471   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    3.2875    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    2.5507    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -1.2411    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    0.9587    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    0.8602    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    1.7934    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -1.3461   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  1  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
579336

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
13 0.28
2 0.14
38 0.4
4 -0.28
6 -0.28
7 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0008D70800000004

>  <PUBCHEM_MMFF94_ENERGY>
26.4549

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412266133646890190
10980938 120 18410012130509713861
11471102 20 18408322189722599005
116883 192 17908984301290660989
12423570 1 17623035416362167162
12654215 9 18261105270744348476
12932764 1 17894629236677089275
14144814 61 18413672396550573843
14251717 144 18411697711994752807
14993402 34 18343024414784153118
15757776 16 18408882923573018290
15775835 57 18263084464746623318
15852999 172 16226339148250789442
16945 1 17822013111964247628
18186145 218 18187088338590863803
193761 8 17834401120622445876
19422 9 18060424607729607663
20201158 50 18259706696269688747
20279233 1 17095522903187595523
20606313 2 18410012164901185300
20645477 70 18408880716366289607
21501502 16 18117273662200407101
21524375 3 18047469203753139484
21730867 7 18261110785556053607
22289505 5 18189038851218794093
231179 274 17895184528302681141
23402539 116 18273213084700441814
23402655 69 18412263909270867757
23419403 2 17318123357268090950
23598291 2 18201723916741402981
25 1 18261399978525613568
2748010 2 17978530929009544476
3060560 45 18342735243099597223
528886 8 18341897411155078778
7364860 26 18130503157983692713
77492 1 17846228747480250193
81228 2 17616807730593610233
81539 233 17968094269790737614
84936 182 17844250846047542825

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.9
2.27
1.03
6.03
0.63
-0.19
0.08
0.76
-1.18
0.01
0.09
-0.37
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.074

>  <PUBCHEM_SHAPE_VOLUME>
170.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
