61402
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -0.5478   -0.6655    0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -0.3894   -1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799    0.5796   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761   -0.0415   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.6073    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.4434    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -0.2097   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    2.0489    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139    0.6417    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5142   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -1.2182   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    0.7707    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -0.4412   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    1.5477    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    0.9419   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -2.3520    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -1.7351    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    2.3920   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    2.2564    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    2.6537   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    1.6729    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    0.6500   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273    0.1061    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -2.0195    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -2.0323   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.6549   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.2948   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.2704    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -0.9131   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069    2.6238    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    1.5466   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  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 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61402

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
5
11
15
10
4
26
21
14
24
29
30
7
23
33
9
3
12
8
18
32
2
6
17
20
19
16
31
25
27
28
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
27 0.15
28 0.15
29 0.15
3 -0.12
30 0.15
31 0.15
4 -0.28
5 -0.14
6 0.42
7 0.71
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 4 9 10 hydrophobe
6 5 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000EFDA00000005

>  <PUBCHEM_MMFF94_ENERGY>
40.7285

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18040710325283436773
11031198 65 18411141350843001182
11132069 177 18335693970809334033
11471102 20 18409731755540412128
11543360 7 18201435925777279223
11715629 250 18342164583890966528
12186901 62 18271807865742933957
12382932 28 7925908192653047524
12932764 1 18040988497751536431
13221675 6 18343016700838201441
13675066 3 11600005461957050039
13705890 14 17561367270977652726
13764800 53 17677061229667252112
14250199 8 18410015467710235612
14787075 74 17970915694163908171
15375462 6 18342457028002940471
15536298 74 18342454863366024192
15775835 57 18411984654275147812
17802600 8 18409724037162785184
17834072 33 18342170094813867119
18186145 218 18261385650456737423
19422 9 18343303639034398674
201361 129 18116998775687399186
20361792 2 14405182867704392226
20645477 70 18342738477136410167
20871999 31 18339912818954069191
21524375 3 18040714762406347642
21652331 79 18409167701501308189
23402539 116 18336538400187212798
23402655 69 18412265025608761300
23557571 272 18269004235519698927
23559900 14 18412260614841093002
25 1 18335143072824139794
296302 2 13045946806491157039
3286 77 18260258617137646318
4028521 119 18261106353429534949
4047638 21 18041001752326398104
474 4 17895199938603530908
4990 188 18343025488547121558
5104073 3 18411698802916622083
522135 26 18343019969424358302
58051976 378 18271522018078325695
633830 44 18334011700775521279
77779 3 18413953892717355767

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.13
1.69
0.93
2.62
0.31
-0.01
0.9
1.45
0.09
-0.14
-0.21
-0.17
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
609.284

>  <PUBCHEM_SHAPE_VOLUME>
172

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
