12306047
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.0562   -0.1991    0.6171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1449   -0.3649   -0.3504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8026    1.1455    0.3654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7849    1.0079   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175    0.8186   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -1.6736   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    2.3191    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -1.3790    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.0956   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    2.1512   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -1.3423    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -1.8173   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -1.7240    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    3.6966    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -2.5431    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -0.1355    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -0.3603   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    1.3571    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.7920   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238    1.9463   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    0.8641   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.7407    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -2.5266   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -2.3049    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -0.3383   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974    0.2871    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    3.0214   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -1.1091   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -2.8214   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -1.6859   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -1.0374    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -2.7263    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -1.5716    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    4.4786    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    3.8011    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    3.8899   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575   -2.3202    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -3.4084    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -2.8307   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  1  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12306047

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.29
11 -0.28
14 0.14
15 0.14
24 0.15
27 0.15
3 0.14
5 0.14
7 -0.28
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 12 13 hydrophobe
6 1 2 3 5 7 10 rings
6 1 3 4 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
00BBC67F00000001

>  <PUBCHEM_MMFF94_ENERGY>
23.4381

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.256

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17762617691199810733
10967382 1 17977948217278604515
116883 192 18270680848943945957
12553582 1 18338521837322569259
13140716 1 18409445860646923363
13380535 76 16900179556543912496
14178342 30 18198340852274855249
1420 336 18192994820296847211
14251717 144 17692530430937289495
14790565 3 17835539132069025264
14817 1 13304787086487553462
15001771 113 18410582755474689069
15490181 7 17474095983089892888
15502708 68 17691406729884507627
16945 1 18122623859947810914
17990270 104 18339642364172193799
193761 8 18411141294787373936
20201158 50 18192709162233123239
20510252 161 17839173013766414576
20588541 1 17974292328421361995
20645476 183 17252059063378882782
20645477 70 18051971717302910743
20711985 344 18196096529814381562
21452121 199 18337935879165702218
21501502 16 18336542828288023267
21524375 3 17401765723185099264
23184049 29 18409161087035141194
2334 1 18409447028841039251
23402539 116 17908115725664406631
23419403 2 17539358427970156244
23530152 11 17115231923418354853
23557571 272 17913485749772542050
23559900 14 18052531072664026130
23598294 1 17832149324929674546
238 59 17763147596002073975
257057 1 18337658754980260786
2748010 2 18411694396111214511
3060560 45 17764027269380462223
3071541 250 18339372958069454671
33824 294 17689432007228453251
5902787 121 18335128804384100659
7364860 26 18196655322223499635
81228 2 18125154935688493353

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.27
3.69
0.96
0.51
2.58
0
-3.66
0.69
0.23
-0.32
-0.4
-0.32
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
628.96

>  <PUBCHEM_SHAPE_VOLUME>
177.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
