160799
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
    1.5994    1.8800    1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    1.1395   -0.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2401   -0.3498    0.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6275   -1.2624   -0.8046 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4761    1.5402    0.0974 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9555   -0.5919   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    0.3708   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    2.0230    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -2.6138   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -0.7276    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.6475   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    2.7669   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    0.1622   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -2.4224    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -3.2948    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -0.2675   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    1.2458   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.4753    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -1.4648   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -0.0323   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -1.3385   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -0.1257    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.7673   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    3.0816    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    1.9119    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -3.2664   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -1.7454    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    2.0373   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    2.1414    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    3.6282   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    3.0767   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    2.5674   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    1.1244    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -1.7014    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -3.3773    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -2.1909    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -2.8984    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -4.3396    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -3.3656   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    0.1087    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -1.3566   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839    0.1288   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  6  0  0  0
  5  1  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160799

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
27 0.15
3 0.14
33 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0002741F00000002

>  <PUBCHEM_MMFF94_ENERGY>
55.4349

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410858793196869895
11680611 10 17611164337003529976
12382932 28 17692241941904373211
12423570 1 9727345771484496895
12553582 1 17834121840368891687
12716301 132 17764301047939510240
13132413 78 18194958535500997670
13140716 1 18267024049157978299
13380535 76 18198626733887790324
13538477 17 17756976080085098368
14178342 30 18196929972576584537
14251711 518 18199184001631153711
14817 1 13969403618942048036
15001771 113 17618511982074669994
16945 1 18337123297012092437
20388701 513 17328571831188023066
20511035 2 17912642698925801580
20559304 39 18267022748062630995
20645476 183 17754746244554719908
20645477 70 18272369763888148063
20905425 154 18198062473795127596
21501502 16 18265899042968420693
21524375 3 18199186372183867652
22112679 90 17836376946922240474
22344851 341 18270687450261382368
2255824 54 18409739438878390605
22802520 49 17551825893650223556
2334 1 17979641460996082767
23388829 49 18123174715252513534
23419403 2 17464777278589656150
23526114 1 18193559969284249150
23552423 10 18410863118435003117
23557571 272 17336456446145263222
257057 1 17760639270418295279
2748010 2 18052270779521293271
2897 32 18339086977587505141
33824 294 18338236067884575019
53812654 25 17764863594065609663
7364860 26 18341610352604962131
7832392 63 17980769238115097349
81228 2 17259337194493845539

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.22
3.6
0.98
4.31
0.99
0.09
-0.24
-0.24
-1.82
0.42
-0.53
-0.06
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.678

>  <PUBCHEM_SHAPE_VOLUME>
185.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
