6437599
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.9824    2.0879   -0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -1.1476    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.1609   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.6255    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -1.2991    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.5258   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458    0.8154    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    1.2676   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.6901    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -1.4275   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.3223    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -0.9527    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113    0.2223   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126    0.7334   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -0.1856   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861   -0.4331   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -1.6599    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.3544    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -2.0197    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -2.8037   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -3.3242   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -2.5177   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    2.7446    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -2.4961   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    0.7016    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    2.0893    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    2.0252    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -1.5609    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    0.7229   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    1.7452    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    0.0984    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    0.7680   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437599

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.29
14 0.14
2 0.14
23 0.15
24 0.15
28 0.15
29 0.15
3 0.06
4 -0.14
7 -0.14
8 0.49
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 5 6 hydrophobe
6 2 3 4 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
00623ADF00000001

>  <PUBCHEM_MMFF94_ENERGY>
88.161

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18263074427629780475
10980938 120 18411417332403494479
11471102 20 18411980265272115717
12423570 1 11610361512807431824
12654215 9 18409444786720502244
13380535 21 18336836385113310595
13380535 76 18409164454210230562
13897977 150 18410292549251634325
14181834 199 18260829250534106030
14344429 50 18114177476079607987
14617773 55 17702675341253467809
15219459 52 18340489941661042539
15490181 7 17764016261342398122
15775835 57 18261111919358971477
16945 1 18340499880078092114
17844478 74 17970924468887686379
17990270 104 18340208462231167566
18186145 218 18041279855748578239
18619055 16 18412540999001222213
19765921 60 18189053260105668760
20201158 50 18411980230690974127
20559304 39 18341047411183394795
20645476 183 17462297042835591372
20645477 70 18410007715874294375
20820808 20 18410011078184795065
21501502 16 18336253643945503015
21524375 3 18046062919986354324
21947302 44 18260259750771408269
2334 1 18124316266019825498
23402539 116 18129376176188157756
23402655 69 18342449349371659165
23419403 2 15506264534013976138
23552423 10 18340210691445833651
241688 4 17619634579267908178
25 1 18408887368858986005
2748010 2 18124606532900066594
305870 269 18115018731566234850
353137 74 18341621459274468673
394222 165 18115862057016693496
528886 8 18270400619338932880
53812654 25 18200579303092501795
63268167 104 18410579478678516425
7364860 26 18342457006823522318
81228 2 17691406313035426771
81539 233 18187364371717488060

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.08
2.3
0.96
4.83
0.13
0.21
-1.03
-0.95
-1.6
-0.15
-0.33
0.13
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.257

>  <PUBCHEM_SHAPE_VOLUME>
161.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
