11173703
  -OEChem-04262421343D

 51 51  0     0  0  0  0  0  0999 V2000
   -5.8044    2.2333   -0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.5189    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    2.7380   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442    2.5751   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.1809   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    1.3435   -1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    0.1185   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    1.6030    1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112    1.6663    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -1.0093    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.1342   -1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -2.1587    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -2.4169    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -3.7626   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -1.4438    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -1.4771    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -0.4408    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -0.3743    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -1.5837   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    0.7560    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677    1.0679    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    2.8742   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    3.6607    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    3.4624   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    2.4924   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    1.5776   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    1.1187   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    1.5335    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    0.8000    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.5520    2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654    2.6804    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957    0.9852    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    1.4757   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -0.9759    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.4110   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -1.9660   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -0.8696   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -3.0092    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -3.7702   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -4.0852   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -4.5137    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -0.5529    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -2.3839   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    0.4542    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937   -1.8013   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -1.4679   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810   -2.4599    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    1.5735    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    1.2883    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2654    0.2730    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    2.0153   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11173703

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
9
11
5
3
13
6
1
8
10
12
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.29
21 0.42
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
5 -0.14
51 0.4
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00AA7F4700000004

> <PUBCHEM_MMFF94_ENERGY>
79.9694

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18040423422031877754
11086676 242 17168968136739782056
11370993 70 18339078318975563065
11725454 13 17058079167678871832
11961588 58 13613661013153403168
12633257 1 16805601520832894953
13965767 371 18189875669403083576
14178342 30 18042691770239009819
14251764 38 18264772245487071361
14790565 3 18044385061190767572
15420108 30 18268411564688358914
1601671 61 18114183064269799788
17093844 170 18335138644280925473
17810953 82 18337114471508868625
17859628 37 18334293205780099308
19752476 56 17988937638730761609
20157964 124 18410853227747650301
20715895 44 18267863870748741361
20739085 24 18260830375984401020
21033648 29 18270955872858971824
21860390 5 18271810064544539775
22749437 52 18263084473695188841
23419403 2 17481672318765279834
23559900 14 18338801109339597475
3060560 45 18271532996247076814
474 4 18335420218320958739
49207404 50 17969521470433610563
495365 180 18342173354319433411
508706 21 16951962844320534653
5104073 3 18334301938203084211
513532 50 18272378537646542855
58260988 114 15289254955117374160
6328613 192 18044942518181612916
6443956 14 18264211313735769102

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
9.26
3.65
1.38
17.01
1.27
-0.31
-6.19
1.94
-1.33
-0.22
-0.96
-0.36
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.619

> <PUBCHEM_SHAPE_VOLUME>
248.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$