11658397
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
    0.2472    0.7195   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -0.2494    0.1114 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8743   -1.4373   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -0.6745   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442    0.4613    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    1.9693   -0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0604   -2.7341   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -1.2427   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -1.5511    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    1.7161    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568    0.5334   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    2.3814   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084    0.1083   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -1.3394    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -1.1574   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.0578    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    2.7192   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -2.7922   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -2.9540    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -3.5839   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -0.3942   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.1246   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -1.1321   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -1.7775    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -2.3905    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -0.6697    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.4528    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.2024   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    1.1148    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    3.3767   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    1.6828   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    2.3964   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618   -0.4436   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -0.5301    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610    0.9870   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  6  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11658397

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
10 -0.29
16 0.15
2 0.42
27 0.15
5 -0.29
6 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
4 3 7 8 9 hydrophobe
5 1 2 5 6 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00B1E49D00000004

>  <PUBCHEM_MMFF94_ENERGY>
51.7138

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18336543940341876077
10702982 57 17901943372413223936
10922049 32 17972046000259063113
12138202 97 17836100230885559580
12423570 1 8313528329634152952
12716758 59 17619914293360969776
12725867 57 18194384620469780293
13380536 305 18410018727869754383
14120999 15 18122929558598041540
14181834 199 18199163196593020989
14648413 74 18260832575224116089
14817 1 10000413276672388792
15490181 7 17836361923284758417
16945 1 18263657181497931931
20511035 2 18126263466747967723
20645477 70 18411694397113788023
20653091 64 18411982434172500113
20708731 107 18413389839220986071
21040471 1 17979908638079412601
21524375 3 17974003144100018605
22344851 341 18191598651210153986
23419403 2 17316165122505572686
23595355 12 18340764952548390438
241688 4 17546175099182684482
2748010 2 18264779933410160887
430814 3 17753878725548487569
4369600 1 18268162962842400246
5084963 1 17406285802433159953
528862 383 18335975445527406481
68250623 7 17899687153130867466
7364860 26 18343300379481346581
81228 2 17547291103737896481

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.38
2.76
1.22
4.55
0.09
0.2
-0.3
-0.61
-1.82
-0.25
-0.6
-0.08
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
524.946

>  <PUBCHEM_SHAPE_VOLUME>
157.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
