853433
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4844   -1.2609   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    1.4426    0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -0.0378   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -0.4081   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -0.9014   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    1.3188    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    0.9487   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    1.8121    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -0.5519   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    0.0488    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910   -0.5220    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.8889    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -1.9615   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    2.0313    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    2.8720    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -1.5125   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    0.9947    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -0.6785    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    0.1728   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070   -1.4804   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   -2.5096    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -1.1401    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -2.5299    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    2.3991    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
853433

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.29
11 0.14
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.53
24 0.45
3 0.03
4 0.08
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 donor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000D05B900000002

>  <PUBCHEM_MMFF94_ENERGY>
39.1198

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411700959100895763
10219947 1 18343588447311932479
10980938 120 18342741853149028893
11471102 20 18411416228723584565
12032990 46 18339928104051494463
12346645 6 18272654575173459861
14144814 61 18272940431581243225
14251717 144 18412823603612646399
14252887 29 18201725007289127778
14325111 11 18412828010338502925
14576447 43 17913757578057553727
15219456 202 18334285457865046557
15442244 35 18341055112381672345
15501101 241 18335422387210891069
161256 15 18410575067752527604
16945 1 18338507672430477052
18186145 218 17676485025988086759
20645477 70 18410853253106257359
20871998 184 17913479143595798510
20871998 22 18127979611336413798
21501502 16 18339086981925053641
21501925 9 18340197514343563002
23402655 69 18272085011888489013
23463225 33 18412263913164576973
23552423 10 18334298647672539708
2748010 2 18339632331192089020
3071541 37 18262524805044359156
449060 62 18342180019887351304
5104073 3 18413394237626259131
528862 383 18410289246263346166
53812653 166 18128815429067617048
7364860 26 18272652368119510108
81539 233 18187926261083077540

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.36
1.8
0.69
6.49
0.21
-0.03
-2.25
-0.83
-1.7
-0.21
-0.1
-0.11
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
482.291

>  <PUBCHEM_SHAPE_VOLUME>
137.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
