19844
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.2698    1.4891    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.0038   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    1.0278   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -1.1364    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -0.4442    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.4395    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    0.6234    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -0.8120   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -1.6955   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -1.8795   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -0.2531    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    2.3038   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    1.3407   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    1.6040    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -2.5371   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -2.8594   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    3.0905   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    1.7118   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004    2.7721   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -1.9297   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    1.1986    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    2.3902   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.7186   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19844

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
1
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.63
12 0.28
13 0.28
14 0.15
15 0.15
16 0.15
2 -0.53
20 0.45
3 -0.43
4 -0.57
5 0.09
6 0.08
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00004D8400000001

>  <PUBCHEM_MMFF94_ENERGY>
46.3812

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412824698755434256
11206711 2 18271799151211942965
12932764 1 18188501176688550944
13024252 1 11314571160885875655
13380535 76 18196084444135022295
14144814 61 18409730677292617914
14325111 11 18411420592183497344
14614273 12 18410012117946617485
15669948 3 18271802492601865406
15775835 57 18409175398008687144
16945 1 18268983361688360098
18186145 218 18200884971941815592
20510252 161 18272375286419596497
20653085 51 18338245859824402146
20871998 184 18129951211820964271
21501502 16 18410854330578221234
21524375 3 18267016163898663889
23402539 116 18270392931611581263
23463225 33 18337952286099112778
23552423 10 18338235964315126290
23559900 14 17988081085641166846
2748010 2 18198351658417729351
53812653 8 18411418448752372890

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
5.55
2.19
0.68
3.5
0.41
-0.01
2.22
-0.29
-1.1
-0.31
-0.07
0.06
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
506.954

>  <PUBCHEM_SHAPE_VOLUME>
140.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
