5368491
 OpenBabel05082101313D

 35 35  0  0  0  0  0  0  0  0999 V2000
   -2.4320   -2.3753   -0.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    1.5046   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    1.4836    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790    0.0913   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    0.8631   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.8357    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -1.5535    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -1.0318    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0088    0.8106    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.4130    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -1.0540   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    0.8092    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -0.4631   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    1.4001    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.7640   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    2.1256   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    1.9733    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    2.5282    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    1.0360    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    0.1837   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714   -0.3249   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    1.4777   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -0.1368   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -2.2313    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -0.9262    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.7066    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    1.8118    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849    0.1811    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261    0.3960   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -2.0103   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    1.3154    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -1.8474   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -0.9583   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    2.3553    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390    1.2240   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  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 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5368491

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
13
7
19
29
27
24
28
26
9
30
12
10
5
23
22
17
8
14
6
2
20
3
21
16
11
4
25
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.03
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
26 0.15
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
35 0.15
4 0.14
6 -0.28
7 0.42
8 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 9 hydrophobe
5 2 3 4 5 6 hydrophobe
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0051EAAB0000000D

>  <PUBCHEM_MMFF94_ENERGY>
34.8239

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18260823804368225893
10608611 8 18341047518858296568
10922049 32 18272090453142392039
11132069 177 18333447659863658757
12173636 292 18410849941343139159
12592029 89 16773801342302175183
12815109 37 10375861974895610628
12969540 114 18188473706536649301
13380535 21 18408323259259249906
13764800 53 18259707800013058457
15219456 202 18343585174520479090
15775835 57 18040432174890428968
18186145 218 18270953545013063885
19784866 240 15266787611549892876
200 152 16773796991321052942
20645477 56 18409449193377825928
20645477 70 17418098676806264150
20671657 1 18191297183155438378
21501502 16 18334849511656893242
21524375 3 18189332368571502843
22802520 49 18343867701864488512
22959321 45 17894348882296400892
23402539 116 18261948648314188462
23402655 69 18202284719026624844
23557571 272 18268719470429189086
23559900 14 18413107252122273134
25 1 18341614763794669098
4028521 119 18334852797237997533
4047638 21 18411138013632332648
4990 188 18130790010111479084
58051976 100 18410857629435533702
6333272 397 18187085039919090261
6333449 129 18409727378657689575
633830 44 18199462165441397109
6442390 28 18261118486406529083
69090 78 18412823569105000607
81228 2 18115304621658855019

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
8.42
1.88
0.99
2.09
0.51
-0.01
-2.82
-0.64
0.93
0.09
-0.27
0
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
605.039

>  <PUBCHEM_SHAPE_VOLUME>
178.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
