10267
  -OEChem-06042102343D

 34 34  0     1  0  0  0  0  0999 V2000
   -4.5910   -0.8892   -0.1006 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -1.0668   -0.0399 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -0.3352   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.0276    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690    2.3210    0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    3.1858   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -0.1908    0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -0.5855   -0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -2.4556    0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -0.8308   -1.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -1.2063    1.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    0.2698   -0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048   -0.2865    0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -2.2814   -0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    0.1106    0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9081    1.5893   -0.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5388    2.0155    0.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2573    0.8093   -0.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9919   -0.7017   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    0.5558    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    1.7248   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    2.2114    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.9046   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -1.7510    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -0.6590   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.3587    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    1.4232   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.8223    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.2615    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    3.0303   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920   -3.0833    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -1.1161   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.5562    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    0.2156   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10267

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.51
10 -0.77
11 -0.77
12 -0.77
13 -0.7
14 -0.7
15 0.56
16 0.28
17 0.28
18 0.28
19 0.28
2 1.51
20 0.28
28 0.4
29 0.4
3 -0.56
30 0.4
31 0.5
32 0.5
33 0.5
34 0.5
4 -0.68
5 -0.68
6 -0.68
7 -0.55
8 -0.55
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 9 acceptor
4 1 9 10 13 anion
4 2 11 12 14 anion
5 3 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0000281B00000002

> <PUBCHEM_MMFF94_ENERGY>
-19.5896

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.332

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18260258647439976254
11045977 3 15339113580424012014
11265709 11 18411140233682304604
12403259 118 13110959825240725571
12633257 1 15697998578071342843
12916754 54 18269559351995707964
13134695 92 18129095792033179525
13533116 47 18342458128142575394
13583140 156 15625943058681739872
13740256 8 18336267954518050863
13862211 1 18410851062161330735
14123255 52 9223235134867356310
15042514 8 18268153050015812757
15342168 16 11599715199503398586
15342816 4 18260832566802980222
1813 80 18408038524444533740
18186145 218 17749944596272904845
18222031 100 18341889706010123606
187816 3 17748829617755681227
19784866 140 18040994025464091475
200 152 18409166606062633869
204376 136 9799692610269008053
20645477 56 10015575104523521426
20645477 70 18261957469517670326
20671657 53 18335987548956600653
21267235 1 18410584971720219742
22079108 93 14117790328018915078
221490 88 18045790254014175491
23175994 123 18187369843801137709
23402539 116 18411980235054305341
23557571 272 18129952156660619052
23559900 14 18336825411070994920
25147074 1 18266481891258073716
2838139 119 8214147334759404234
2871803 45 18260267417699839138
2916195 48 7853562492425441934
293599 30 8646769997397035878
3004659 81 18040437689945227542
3009799 131 18335689547087984453
314194 84 18342739662710706158
465052 167 18341339971413031598
5104073 3 18129110098938079691
5283173 99 17967802809026295948
8863177 126 17679318600776856779
9971528 1 18340199795124502625

> <PUBCHEM_SHAPE_MULTIPOLES>
348.86
11.83
2.42
1.04
1.38
1.16
0.12
-9.21
-0.5
0.36
-0.23
-0.13
-0.17
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.356

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
