118119
 OpenBabel05082101313D

 24 25  0  0  1  0  0  0  0  0999 V2000
    1.4769   -0.9893   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    1.0690    0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.7275    0.7031 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5670    0.2782    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    0.1963   -0.7091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6875   -0.3174    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -0.1888   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -1.2774    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.0202    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851   -0.8996   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    1.3982   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    0.4382   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.6497    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    0.9074    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   -0.2243    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    0.7193   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    0.6990   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   -0.7185   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -0.8570   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -2.3232    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    1.7960    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -1.6470   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    2.4396   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    0.7324   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118119

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.15
11 -0.15
12 -0.15
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.42
4 0.28
5 0.56
6 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 2 3 4 5 rings
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001CD6700000003

>  <PUBCHEM_MMFF94_ENERGY>
30.5965

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18410292518970656891
12897270 3 18412545422443036207
12932764 1 18272082803637034091
15219456 202 18059852908822270368
15775835 57 17385442094291271701
16945 1 18335412495953754347
18186145 218 18131061594316745961
20201158 50 17917435297816817134
20361792 2 15195285304837534832
20645476 183 17603584145039063499
22802520 49 18343028761090544374
23402539 116 18335133202820404318
23552423 10 17970055661206941771
23559900 14 18271526408605514174
2748010 2 17831572442350212531
369184 2 14056715743004298201
5084963 1 18272093820022199194
6333449 129 18411418419098824671
7364860 26 18191856843127156562
77492 1 17240755190154498595
8030462 33 18113610188367311027

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.45
1.3
1.02
0.93
0.07
0.18
0.31
-1.68
-0.69
0
0.71
0.01
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.973

>  <PUBCHEM_SHAPE_VOLUME>
132.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
