16846
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.4119    0.3327   -0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -1.9056   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -0.0026    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    0.0189   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    1.3332    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -0.2724   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -0.7203   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -1.0150    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    0.9001   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -0.5854    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    1.3297   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    0.5869    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.7759    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -0.2544    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    0.8000   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -0.9328   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.5831    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    1.3010    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    2.1398    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -1.9291    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    1.4929   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -1.1632    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226    2.2410   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373    0.9212    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  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>
16846

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
6
26
24
8
4
21
7
23
27
10
18
15
13
11
14
12
19
20
9
5
16
25
17
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.15
11 -0.15
12 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
4 0.28
6 0.09
7 0.63
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000041CE00000006

>  <PUBCHEM_MMFF94_ENERGY>
25.7151

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337953381067781989
10857977 72 18187373146477942509
11132069 177 18334296482977302461
11769659 78 14707208867720877641
12251169 10 17821729450796448844
12824470 246 15286496524907552051
12932764 1 18272091595413951214
13380535 76 18260831471143396311
14144814 61 17240205438830776044
14325111 11 18260554406855070510
15219456 202 18336832970181884647
15775835 57 18060414737841857836
16945 1 18260562133801974807
17846911 113 18334856104383998733
18186145 218 17561371686029816790
20528008 55 18335419054342434975
20645464 45 18410295787530257911
21028194 46 18410577271044103678
21119208 17 14333415549310946832
22485316 2 12396297071427862928
23402539 116 18114173168918422311
2748010 2 18043540404215629223
3248919 1 17894354371243506335
369184 2 15936415554494216053
6333449 129 18407762530130747367
7364860 26 18195808453547218686
81228 2 17838612619466688478
90316 7 17167854240670803773

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.4
1.42
1.05
2.68
0.14
-0.14
-1.8
-1.8
-0.12
-0.01
0.37
-0.14
0.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.604

>  <PUBCHEM_SHAPE_VOLUME>
137.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
