5354898
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8851   -0.2150    0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    0.5796    0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -0.2085   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405    0.9813   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -1.4005   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -0.2066   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -0.2130    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    0.9790   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -1.4027    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0320    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    0.1574    1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -0.0557   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    1.0366    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    1.9181   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -2.3363   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.3412   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    1.9380   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.3343    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    0.0803    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.1445    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.6028    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -0.6139   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    1.7485    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    1.4435   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    0.8491    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354898

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.12
11 0.14
12 0.5
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.06
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
6 3 4 5 7 8 9 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>
0051B59200000002

>  <PUBCHEM_MMFF94_ENERGY>
42.0736

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335422361398720174
10465860 250 16225760826498619420
11062470 55 18187082841122291791
11132069 177 18333732446360374870
11471102 20 18408881828451238598
12236239 1 17989203742235453151
12251169 10 18113900485053756327
12346645 6 18272089366362984382
124424 183 17240199945662556437
12500047 106 15647043881025482235
12932764 1 13182732594353545645
13922767 16 18409447007234489861
14252887 29 18113905922498346386
14943859 89 16773795922011385414
14993402 34 17489587874239190605
15219456 202 17968366836926174903
15375358 24 17749106681996144547
15775835 57 18202562886614682493
16945 1 18334583442674749014
18175812 5 17240486947987877167
200 152 18343014515364583679
20201158 50 17821731611207261859
20279233 1 17530971276032667243
204376 136 18409168852520674066
20645477 70 18336259029354775766
21293036 1 11312057655840167996
22485316 2 15936406758142783040
22854114 59 18408321098832456776
23048698 100 18202566146357872651
23402539 116 16200424771839166045
23402655 69 18342167831207859677
23557571 272 16588583098350418150
23559900 14 16515410642867314626
2748010 2 18046896096676589894
42 15 14201114600621668153
81228 2 17169838760532830237

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.17
1.19
0.94
1.82
0.22
0.27
-2.2
1.07
-0.8
-0.04
0.57
-0.05
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
525.742

>  <PUBCHEM_SHAPE_VOLUME>
147.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
