535296
  -OEChem-06052502553D

 38 40  0     1  0  0  0  0  0999 V2000
   -3.5918    0.7582    0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -1.2738   -0.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5010    0.7595    0.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0894   -0.3850    1.1749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3389    0.0800   -0.8842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0182    0.9641    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -2.1601   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -0.0480    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -0.2219   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    0.5051   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -2.2160   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -1.5922   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    0.4414    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    2.2144   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    1.2523    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.9220   -1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.7401    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.7369    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    0.1242   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -2.3749   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -3.1314    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    0.7500    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.9235    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.0549   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -0.2452   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.5714    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -2.2876   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -1.8116   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -2.6845   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -3.0278    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    2.4171   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    2.0882   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    3.1058   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    1.4636    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019    2.1210    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    0.4126    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    0.9651   -2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.2315   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
535296

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.1
13 0.49
16 -0.3
37 0.15
38 0.15
5 0.12
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 6 14 15 hydrophobe
7 2 3 4 5 8 10 13 rings
8 2 3 4 5 6 7 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00082B0000000002

> <PUBCHEM_MMFF94_ENERGY>
60.7204

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.532

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18130510828673677975
12423570 1 12685638976351660987
12716301 132 16879350004740702317
13024252 1 15431698021496606241
13140716 1 18412822512638251378
13172582 1 18335133202699188704
13380536 237 18339909519738606002
13464514 151 17248910044791873541
13538477 17 17203324481798482893
13693222 7 18341049730629271372
14142880 1 17178844138616228261
14181834 199 18128799898798047622
14614273 12 18121773104314967086
14817 1 16404279913838443219
15219456 202 18114184077565446989
15490181 7 18041266708373883963
15775835 57 18338809995320536004
15852999 172 18054192623036345354
15881359 60 18114451370533765997
16945 1 18338230466693216286
18186145 218 18272086076201549829
19765921 60 17489018374497664184
19786989 88 18334576896896903884
20511035 2 18272370910243781366
20525323 117 18125150795456181194
21296965 12 18042398191627409325
21501502 16 18338518650361656310
21639500 275 18341886368488225205
21947302 44 18334856082613581276
23175994 123 18117853092449732454
2334 1 18268428121507261678
23419403 2 16465105842380964214
23493267 7 17168430337861521780
25 1 18341055133661083068
2748010 2 18341051934047838062
3286 77 18263935349534473419
5084963 1 18268434718661287918
528886 8 18342740689091624442
63268167 104 18200594683544397122
77492 1 17417805089662945597
81228 2 17761488492768998162

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.37
2.11
1.46
0.54
0.74
0.11
-1.57
0.1
-0.92
-0.44
0.54
-0.44
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.74

> <PUBCHEM_SHAPE_VOLUME>
181.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$