1549019
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.0461   -2.2587    0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    0.4934   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    1.0471   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    0.1204    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -1.0180   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -1.1811    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.2235    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613    2.5294    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    0.3592    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493   -0.4840    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -0.3421   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    0.5108   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    0.8130   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.8271   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -1.4653   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -1.4794   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.6356    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    1.1025    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    2.9730   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    2.8271    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    2.9559    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    1.2054   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -1.3201    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -1.3380   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    0.1064   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    0.0744    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603    1.5257    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503    0.5859   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549019

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
20
5
21
15
10
12
13
2
16
6
8
1
22
7
14
18
3
11
9
19
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
2 0.14
22 0.15
23 0.15
3 -0.28
4 -0.12
5 0.06
6 0.49
7 0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
5 2 3 4 5 6 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>
10

>  <PUBCHEM_CONFORMER_ID>
0017A2DB00000005

>  <PUBCHEM_MMFF94_ENERGY>
2.8464

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18271803553416401351
12119455 92 13190331387758554539
12716758 59 18341325617605519456
12932764 1 18412266112530743776
13024252 1 11241970395487644603
14123260 362 17168727292169347532
15775835 57 17531241721227322244
16945 1 18340752772448335635
17134986 127 17543627530862856141
17870717 6 18129678421600176062
18534176 82 18410295834516636718
20201158 50 17989208139981582758
20279233 1 18060701693597927214
20300324 65 18409449202284479612
20361792 2 14908175348457060840
20645476 183 17749381585736657155
20645477 56 18410299068964789656
20871999 31 18337099155480969903
21061003 4 16630527362046585112
23402539 116 18411129238681850933
23557571 272 18201730535339279860
23559900 14 18272364244870944586
2748010 2 18051396655219246675
528716 315 18335426785204472534
573450 72 18262504915319616114
93112 12 18409733963153725860

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.87
1.85
0.88
9.33
0.35
0.04
0.37
-2.1
-1.71
0.08
0.03
-0.02
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.985

>  <PUBCHEM_SHAPE_VOLUME>
145.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
