11805563
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.4295    0.1894   -0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    0.5819    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -0.2880   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219    0.7191   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -1.6121   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -0.5446    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    0.3378   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.0956   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    0.4848   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056    1.3062    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.8971   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    0.7386    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -1.4647    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -0.6468    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    1.6587    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    0.9520   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.4480   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -2.1115   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -2.3006   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    0.3851    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -1.0079    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -1.2185    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    0.5712   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    1.2996   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    2.0326    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    2.3866    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -1.5566   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    1.3753    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -2.5434   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3712   -1.0888    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  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  6  1  0  0  0  0
  3  7  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11805563

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
23 0.06
26 0.15
27 0.15
28 0.15
29 0.15
3 0.06
30 0.15
4 0.28
7 0.45
8 0.42
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 5 6 hydrophobe
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00B4237B00000009

>  <PUBCHEM_MMFF94_ENERGY>
37.3101

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17560794437903517867
10616163 171 18338520849453853943
12251169 10 18342459261533666373
12500047 106 17989481931129880055
13533116 47 17274545304791675847
13911882 115 18200890564079425830
14123238 8 18334858328818193061
14144814 61 18408323263585599269
14252887 29 18409738339535424810
14445660 50 18341337716586615601
15196674 1 18411421678662933015
15375358 24 18411702084123987822
15375462 189 17967810544108934104
17834072 33 18336831995224321596
19050596 39 18260831522556267012
19107657 47 14836406904233297791
200 152 13984661460127725213
20279233 1 18272655636041035407
20281475 54 18334290959364568678
20510252 161 18271528585436703705
20828058 44 18410292514670206844
21119208 17 9799692597157135812
21503847 285 15051730915353275234
22485316 2 18040432174742729285
2255824 54 17604158128652497444
23402539 116 15864063269717625228
23557571 272 18114182982676068524
23559900 14 18271528576841104582
300161 21 18335132085997285117
42 15 18411704270378145637
4214541 1 18411139099884798021
449060 50 18202846556346230652
5104073 3 18340208488000887682
573450 72 18187636977676364393
77779 3 18413393120227912020
9709674 26 18410301323511546175

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.05
1.42
0.9
2.32
0.27
-0.2
0.19
-1.5
-0.6
0.16
0.6
0.12
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
558.714

>  <PUBCHEM_SHAPE_VOLUME>
161.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
