109263
 OpenBabel05082101313D

 37 38  0  0  1  0  0  0  0  0999 V2000
    2.5546   -1.1993    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -0.3171    0.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4524    0.0122    0.2534 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8704   -0.7716   -0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3576    1.0359   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    1.0193    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.5430   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    0.3861   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -1.2293   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    2.0710    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -1.2214    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -2.2300    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565   -0.8467   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    3.4513    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -1.7033   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.0536    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    0.5041    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -1.6462   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    1.8645   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    0.5815   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    0.9434    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    1.3154    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    0.0532   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    0.7553   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -1.7263   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.7572    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -3.0421    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -2.7018    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878   -0.3105    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -1.7421   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -0.2169   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    3.9495    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387    3.4253    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    4.0613   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -2.3338   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.8548   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -2.3064   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  1  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  6  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  3  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  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
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109263

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
10
25
18
13
21
11
26
22
4
5
20
8
23
27
7
24
3
6
2
12
19
15
14
9
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.28
11 0.45
14 0.14
15 0.06
4 0.06
5 0.14
6 0.14
7 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 9 12 13 hydrophobe
8 2 3 4 5 6 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001AACF0000000A

>  <PUBCHEM_MMFF94_ENERGY>
86.4363

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17763187238159721117
12326174 3 17771924984119940773
12423570 1 15973765891180332816
12725867 57 18341324586887331549
13024252 1 14348085147396297116
14128692 85 18260279546170401662
14817 1 10896842057461078368
15001771 113 18263661609535374158
15490181 7 17475798027158216567
15906896 17 17759831159378551049
16945 1 17748830691513368390
18410436 195 18411414020767489893
20645477 70 18195240255739990879
20711985 344 18195533579834638570
21296965 67 18413107234256562839
21524375 3 16977587348651212089
22112679 90 17983614902660973344
23419403 2 17828440895642690748
23557571 272 18338791218150909218
23559900 14 18194670472530219338
2748010 2 18341033169013825388
305870 269 17762893673071806673
576247 118 18413112748936691434
5845 1 13079182354302039673
7364860 26 18196372752161860897
81228 2 18194968435142126248
84936 31 17844801693014335456

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
3.98
2.93
1.32
1.58
2.13
-0.01
-3.76
0.54
-0.7
-0.59
-0.28
0.01
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.979

>  <PUBCHEM_SHAPE_VOLUME>
174.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
