9072283
  -OEChem-05072415453D

 35 37  0     0  0  0  0  0  0999 V2000
    2.1279   -0.1543    2.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    0.9052   -2.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698   -1.9883   -0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587    2.7304    0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413    0.5207   -0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.4653    0.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    0.7763    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769   -0.1823    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    0.1361   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    0.0328    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    0.5611   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303   -0.6187    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.0324   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    0.0128   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -0.1539   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7298    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403   -0.4079   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761   -1.1031   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801    1.3113    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.9571   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089    1.5010    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    0.3676   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -3.0577    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    1.7325    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582   -0.8667    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.2790   -2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -1.1264   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068   -1.0698    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464   -0.5048   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -2.0577   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    2.1495    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372    3.3540    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -3.6221    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583   -3.7442    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471   -2.7128    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 32  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  3  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9072283

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
14
17
20
7
18
9
8
11
15
2
13
3
4
19
5
10
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.54
11 0.54
12 -0.15
13 -0.15
15 -0.05
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.09
21 0.09
22 0.54
23 0.28
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.45
4 -0.53
5 -0.57
6 -0.1
7 -0.52
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 donor
5 6 8 9 10 11 rings
6 14 18 19 20 21 22 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
008A6E9B00000001

> <PUBCHEM_MMFF94_ENERGY>
69.0872

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.772

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17203313530238689402
10595046 47 18334861653539689724
10688039 33 16558753390912349024
10693767 8 17386275495064450050
10912923 1 18113620088404052208
11315181 36 18408604772742921073
11545043 162 18060416928148682539
11796584 16 18129385912921326230
12107183 9 17686613541828800464
12236239 1 18040436581247390676
12596602 18 18261954149645191652
12616971 3 17821736039492669429
13583140 156 17417805132501914047
13590594 115 17458347399242409212
13760787 5 17022625264943707156
13782708 43 17561081444730021527
14294032 229 18265329501079808565
14386348 63 17275106115249756516
15183329 4 17967249797690234334
15788980 27 18409171012846753128
17834072 33 18113618997382034844
17844677 252 18272089430492081744
18927931 339 18273214223083215631
19489759 90 18201436961244056181
200 152 17240198824486396109
20645477 70 15719666581127259888
21033648 144 16950568851668390718
21033648 29 16773501192623162017
21033650 10 18122372119499526868
21054139 6 18040992977439856570
21065201 7 18272646831510942537
21267235 1 18338519746564714827
21641784 216 15213591014484969926
21792961 116 16988571161439796700
220451 1 18259988154114132970
2297311 6 18272655658148822457
2303208 19 17418102022364325806
23081809 10 17967535666687078600
23402539 116 18409165506493133541
23522609 53 17896344457557975884
23557571 272 18060145297327126605
23559900 14 18271800272241020969
23569914 152 14785394972116797210
24771293 8 17749392611820007604
26918003 58 16128655262394902999
29717793 49 18040998423716447790
3004659 81 18408608076121164348
314194 84 17240479187472493010
4214541 1 18342175553263775329
5104073 3 18200316640542053281
542803 24 18040437667911059264
559249 180 18407755937482899327
59755656 215 18272088262609247231
59755656 520 16660366987434644291
67856867 119 18263083373878346844
7495541 125 17775002431672895936

> <PUBCHEM_SHAPE_MULTIPOLES>
434.02
15.78
1.85
1.38
1.32
0.59
-0.11
3.79
0.98
-4.57
-0.11
2.06
-0.07
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
958.054

> <PUBCHEM_SHAPE_VOLUME>
233.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$