10655819
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.8259    0.9669    0.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7071   -0.3773   -0.5150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3014    1.9596   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    1.6225   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -1.0334   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.2811   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    0.6850    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    1.3186   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.7301    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -0.6231   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -0.0354   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -0.3393    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601   -2.5556    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -1.6960    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    0.6585    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -0.1264   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.4738    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    2.7575   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    1.9449   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    2.5285    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.8076   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -1.5160    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    2.0258   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    1.1964   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3144    1.1857   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    0.4769    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    0.3982    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    1.6557    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -0.0238    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -0.4237   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -1.2834   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271   -3.0669    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -3.1321    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075   -2.0587    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -1.6357    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -2.4676    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.2483    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    0.9240   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    1.5623    0.5749 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  4  1  0  0  0  0
  1  9  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  6  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  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>
10655819

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 -0.28
13 -0.3
14 0.14
15 0.14
2 0.14
32 0.15
33 0.15
5 0.14
6 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
6 1 2 3 5 8 11 rings
6 1 2 4 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00A2984B00000002

>  <PUBCHEM_MMFF94_ENERGY>
39.8329

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343293761074069103
10130415 120 18341614849509411675
10967382 1 18410293601175730494
11132069 177 18412539895178809352
11769659 78 18411693305173781598
12251169 10 18409168809533915556
12382932 28 18342179938203669514
12403814 3 18114181921798098997
12592029 89 18118411648640761971
13024252 1 15357702976633800581
13140716 1 18268436921921378281
13380535 76 18342458097634634415
14115302 16 18335987557614730365
14144814 61 18408886217781350822
14993402 34 18408886204743474804
15001771 113 18264773331744558095
15442244 35 18336826382049971806
15536298 74 18413387618923483990
15669948 3 18271802449578333086
15775835 57 18411142411547013976
16945 1 18411992372679376117
17804303 29 18197781007920197190
18186145 218 16515685515782744500
20510252 161 18130228151185440977
20525323 117 18202285779614482703
21267235 1 18410019822923137830
21501502 16 18266464393824222517
232386 152 18341055193653534012
2334 1 17979640357305343941
23402539 116 18342448228137151621
23419403 2 17556820811576730121
23463225 33 18408886213612841302
23552423 10 18046912850959012925
23557571 272 16630533963738509503
23559900 14 18273210873029647960
2748010 2 17981041135277399157
296302 2 18060137647873970480
3312278 4 18338238275012513942
34934 24 18408597080735835004
528886 8 18409443678887854621
69090 78 18336543828915208957
7364860 26 18126000709460486696
75552 356 18342176678233808174
81228 2 17201946763474646809
8809292 202 18263364844559778011
9709674 26 18343023268139181182

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.93
2.17
0.98
3.34
0.61
-0.33
0.82
-0.07
-0.59
-0.05
-0.07
-0.17
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.322

>  <PUBCHEM_SHAPE_VOLUME>
177.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
