5315892
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.1491    0.1091    0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.2553   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -0.5529   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    1.0687   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.2937    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    1.3544    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -1.0079    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176    0.3094   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    0.3161    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -0.0478   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.5701   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    1.9082   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -2.3318    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    2.3848    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -1.8161    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.3279    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    0.5384    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -1.0834   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    0.6083   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063    1.0487    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5315892

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.42
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.03
20 0.4
3 -0.18
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00511D3400000002

>  <PUBCHEM_MMFF94_ENERGY>
22.6332

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412544344527577233
12932764 1 17632293484582807926
13024252 1 13840265888381876269
14144814 61 18333732403494929114
14325111 11 18411421683120988862
15219456 202 18059021574773251638
17846911 113 18342737390657032785
20201158 50 18202004317369680110
20645464 45 18131919247308059383
20871998 184 18200883979836330975
23402539 116 18341886407844505671
23552423 10 17971198272662455133
2748010 2 18048892801060193623
3248919 1 17895201012593118662
369184 2 16660365891658703533
6333449 129 18342738516096512031
75552 356 18335987535997514223

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.13
1.25
0.71
5.76
0.04
0.03
0.27
1.01
-0.97
-0.01
0.26
0
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.627

>  <PUBCHEM_SHAPE_VOLUME>
116.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
