641423
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.7482    0.3726    0.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    1.9580   -0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.1832   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    0.0623    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -0.1207   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    0.6265   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -0.3627    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -0.5460   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -0.6671    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    0.5847    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305    0.1856    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    1.0776    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -1.0774   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -2.2767   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.3066    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -0.0336   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    1.0255   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -0.4528    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.7829   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -0.9971    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    0.1575    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    0.1239    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    1.0354   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726   -1.0100   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822   -3.1609   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -2.3972    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
641423

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
10
7
24
15
21
3
27
37
32
2
34
35
30
4
13
12
26
9
28
18
25
17
11
14
29
36
19
16
20
31
6
8
22
5
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 -0.14
11 0.42
12 0.71
13 -0.29
14 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
24 0.15
25 0.15
26 0.15
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0009C98F0000000A

>  <PUBCHEM_MMFF94_ENERGY>
36.6973

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18411419527263722995
11471102 20 15430042041706750350
11552529 35 14548159043560037807
11796584 16 18053667967502387614
11987891 27 17822009796228311682
13237642 15 17418087745703084282
13675066 3 16200153162096307752
14123255 352 9007066738274137715
14123260 362 9943808915152366479
1420 369 18341614879880657539
14251717 144 16153710895236021304
14251718 22 18412267263792988356
14251752 14 17895182304480384183
14252887 29 16128664024597490670
14445660 50 12679457590620848229
14576447 43 17894630378932674810
17834072 32 9222967971255075427
17834072 33 18259989288444415652
17834074 16 17775287161839353479
18915474 69 18187088385598237822
193927 3 18269002041150236643
200 152 17240199928271736213
20281475 54 18411142432979574473
20432913 95 16630527340846262935
20645477 70 15140958418408796424
20671657 53 18113616832908746861
21079973 296 18202281428849684391
22485316 2 18411982429497756881
22646028 1 18186238424433960802
231179 274 13262401072488110056
23402539 116 17676487224452309669
23402655 69 15285360613337060974
23500284 214 9007063478477934013
23557571 272 18129943373368622145
26918003 58 17418092083445791523
316301 35 18202285771500159694
32948 21 11170183234081379266
351380 3 18187087278008501963
4028521 119 11963379752769860031
5352402 22 16845302656423718159
57096353 35 17168439189831167620
602551 16 18343020016806616266
603831 33 17676202459614948905
7471813 234 17603867801948793116
7495541 125 18060137665655051208
76465 3 18261384559519310963
90127 26 15698009500157320200

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.22
1.5
1.16
2.79
0.34
0.02
4.94
0.19
2.28
-0.17
-1.09
0.02
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
563.908

>  <PUBCHEM_SHAPE_VOLUME>
159.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
