441140
 OpenBabel05082101313D

 41 43  0  0  1  0  0  0  0  0999 V2000
    2.3774   -2.9413   -0.0802 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -1.3249   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -0.8492    2.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    2.1225   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    0.2330   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.9363    0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -0.9185    0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -0.3309   -0.1949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0411   -0.5101   -1.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3267    0.3206   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    1.0108   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -0.4959    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -0.2213   -2.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.7385   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -0.6345   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841    0.0645   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.3361    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    1.5901    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -1.2285   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.0035    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -0.3957    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -2.2544    2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    3.5394    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -1.1179   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261   -1.5713   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    0.0508   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146    1.3940   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804    0.8263   -2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -0.8515   -2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -0.4300   -3.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   -0.4715    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    1.6330    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -2.4811    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -2.7025    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -2.7305    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    3.3958    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    3.1201    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    4.6114    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -0.1559   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -1.7579   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127   -1.6078   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  2  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441140

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.06
11 0.42
12 -0.06
14 0.09
15 0.08
16 0.49
17 -0.14
18 0.08
19 0.18
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.28
3 -0.36
31 0.15
32 0.15
4 -0.57
5 -0.57
6 -0.36
7 -0.36
8 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 2 8 11 14 15 rings
6 14 15 18 19 20 21 rings
6 8 9 10 12 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0006BB3400000004

>  <PUBCHEM_MMFF94_ENERGY>
86.2524

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.786

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17471885926332844240
10366900 7 18333736805599154034
10369192 42 17320437004611859532
10863032 1 18198619029053876503
10906281 52 18264507125534976736
11471102 20 18411417332308665908
11578080 2 17824844453032211605
11582403 64 16675210522541714117
11640471 11 17417253285018081025
12011746 2 18335145262862049222
12236239 1 17489867137756175815
12553582 1 18270669884172345382
12592029 89 18060707186681842191
12596599 1 17631748169643986358
12788726 201 18191302676529236976
13009979 54 17131833213241967991
13134695 92 18343299280091440924
13140716 1 18194672890169058578
13583140 156 18198626717034734731
13911987 19 18264510480616734990
14115302 16 17749119893226006366
16945 1 18339908372876492254
1813 80 17917445181174732532
18186145 218 17968361416946569877
192875 21 17704357684022104457
19930381 70 18194398884178249679
200 152 18131628963284859235
20832881 197 18263637373240657817
21033648 29 17822001030685968029
21267235 1 18343026562088524510
21486144 27 18188480401937170917
23175994 123 18409453561364938292
23493267 7 17385437722162172784
23526113 38 18115579349162880851
23557571 272 16950567636403805062
23559900 14 18113902705488759252
2748010 2 18046907353543194636
350125 39 17978514466152206458
474 4 18056747948046726256
495365 180 18268700774457687825
57527295 17 18118943846449164871
77492 1 17489587900393953917
81228 2 17977945679623196592
9709674 26 18116716411837223979
9981440 41 17050459642113765456

>  <PUBCHEM_SHAPE_MULTIPOLES>
460.56
7.96
2.74
1.79
0.62
1.66
-0.14
-1.81
-1.59
2.71
1.27
-1.5
-0.59
1.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
995.269

>  <PUBCHEM_SHAPE_VOLUME>
256.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
