20627479
  -OEChem-04232414073D

 29 29  0     0  0  0  0  0  0999 V2000
    0.6847    2.2835    0.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -1.6351   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.4491    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.0966   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -0.0380    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -1.9781    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    0.1608    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -0.3831   -2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.3057    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.0264    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -0.6709   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    1.6611   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.6729   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -0.2150   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    1.1895   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -2.2164    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -2.5195   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -2.3933    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589   -0.1936    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.1291    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    1.2527    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.0761   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -1.4705   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    0.0499   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -2.0840    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    2.7040   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    0.9628   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    3.1493    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491   -1.2112   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20627479

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
5
7
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 -0.15
11 0.08
12 -0.15
13 -0.15
2 -0.53
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 0.14
5 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 8 hydrophobe
3 3 6 7 hydrophobe
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
7

> <PUBCHEM_CONFORMER_ID>
013AC01700000001

> <PUBCHEM_MMFF94_ENERGY>
40.9846

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340751715590968865
11206711 2 18334857234055064221
12202030 40 17131835309159771294
12326174 3 16773217501939367178
12423570 1 8893192371573205746
12524768 44 17988637454623041773
14817 1 13824003973783694356
161256 15 18267025144675468221
16945 1 18409443687551616329
20559304 39 18261106378888069883
20645476 183 17896617093396421663
20645477 70 17983011451994678407
20711985 344 17699584540779174772
21040471 1 18049998896546033385
21061003 4 15696880224928487406
22802520 49 17914632565447222190
232386 152 18334284349573469546
23419403 2 16813423433689428204
23552423 10 17969502610831319275
23559900 14 17911513195990400850
2748010 2 18340758243972978411
4369600 1 18335994150415935660
5084963 1 17754175280139219048
7364860 26 17843123859666532297
8030462 33 18259988162704145391

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.07
1.91
1.3
1.37
0.19
0.33
-1.1
0.53
0.55
-0.18
-1.41
-0.02
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.655

> <PUBCHEM_SHAPE_VOLUME>
148.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$