13642
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.1483   -1.1457    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    0.0069   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    0.0344   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.0434   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    1.2020   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -1.2134   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    1.1769   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.2386   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.0584    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.0701    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    1.2325    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.8378   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.9100   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.1590   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.1513   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    2.1296   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -2.2017   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    0.9432    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.0781    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.8276    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    1.8007   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    1.8174    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    1.0003    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13642

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.42
11 0.06
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.14
3 0.14
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000354A00000002

>  <PUBCHEM_MMFF94_ENERGY>
25.4506

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18040997354011082584
10219947 1 18408887338878448436
10857977 72 18411696603740203024
11062470 55 17704353260079045608
11132069 177 18411418384385762304
11401426 45 18412254039040129237
12032990 46 18411709785211398102
12119455 92 17131542874016981284
124424 183 17748819705166386173
12932764 1 17131830962689537223
13380535 76 18409730625874595895
14325111 11 18410858767337479772
16945 1 18410582789844970574
18186145 218 17346328089340994696
19026448 4 16774082868792118988
19026448 5 16660368090592262366
193761 8 17618505827491887062
20201158 50 18408887317398441143
21501925 9 18337104669723131411
23235685 24 18411416198321196748
23380061 330 18341328971990840655
23402539 116 18272640260073862118
23402655 69 18197203773259244037
23463225 33 18260828172660922702
23559900 14 18343590616808461510
2748010 2 18122068597969915110
528886 8 18411417285063921713
53812653 166 18343298145792495216
7364860 26 18055633910992737134

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.84
1.38
0.73
0.86
0.04
-0.06
-0.49
-1.15
-0.58
0.04
0.38
-0.02
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.66

>  <PUBCHEM_SHAPE_VOLUME>
128.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
