6435841
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.5397    1.0451   -0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -1.7522   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.5278    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -1.2382   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.6191    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -0.7015    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    0.2409   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    2.0256    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.5332    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454    0.4244    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    0.6015   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -0.2037   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -2.2677   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -2.4576    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -1.6469   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -1.4507   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -1.6974    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.0046    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    2.6358   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    2.1164    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    2.4432    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.2368   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    1.1219    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    0.2955   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    1.6654   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.2763   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    0.0977    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802   -0.0456   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 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>
6435841

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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 0.06
5 -0.12
6 0.28
7 0.49
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 7 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>
0062340100000007

>  <PUBCHEM_MMFF94_ENERGY>
3.2887

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 17988924504620374599
12251169 10 8358251540888370146
12897270 3 18272649064888713474
13024252 1 17676491674465715747
14445660 50 9151177549909940878
14577589 140 10447938251761526131
14911166 2 18342730815325872701
15775835 57 17894910706994673508
17134986 127 17475520473529416741
17870717 6 18058750038994312518
18186145 218 17894905274050935124
200 152 16128657440243859590
20300324 65 18341615940568319892
20361792 2 14189573027096500394
20645476 183 18259697904603989711
20828058 34 18334296465770975080
20871999 31 18341603858989041823
21119208 17 18411138030701360740
22485316 2 13398638229659845118
23402539 116 18412820292176718782
23402655 69 18335422340198333348
23557571 272 18271815652096628975
23559900 14 18272366495486750216
2748010 2 18054209193078189425
4028521 119 18335137574960312260
449060 50 11891334249212290242
4663303 62 17343769658737716945
528716 315 18412265064189516463
57812782 119 17846782914568390420
93112 12 18412831300336179790

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.33
1.59
0.92
8.72
0.27
0.06
0.39
-2.66
-1.28
0.12
0.04
0
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.179

>  <PUBCHEM_SHAPE_VOLUME>
145.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
