18368872
  -OEChem-04272400053D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.6377    3.5358    0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    1.9135   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -0.0825   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.6059   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -0.1409    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.1374   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570    0.6004    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    0.0853    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -0.8084    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.1521    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -2.1511   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    1.2849    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -0.8386    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -2.8376   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -2.1813    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    2.2411   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    0.9708   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.5063   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -1.6644   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -1.1876    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    0.2838    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    1.1833   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -0.2983   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    0.4864    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    1.6730    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -0.9479    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    0.6809    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -2.7208   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    1.5607    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    1.4626    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366   -0.3404    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -3.8850   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -2.7162    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    4.1556   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18368872

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.14
11 -0.15
12 0.2
13 -0.15
14 -0.15
15 -0.15
16 0.66
2 -0.57
28 0.15
3 0.14
31 0.15
32 0.15
33 0.15
34 0.5
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 16 anion
6 3 4 5 6 7 8 rings
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0118496800000002

> <PUBCHEM_MMFF94_ENERGY>
32.2207

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17692852235261439440
10989021 7 18050289464036821505
11132069 177 18201158874537814330
11578080 2 17029618334615502103
11725454 13 16839891878505041304
12173636 292 18268153045895009893
13296909 8 18189035595358951760
13380537 58 18338792304302777434
13583140 156 17843370039371846154
13764800 53 18337394829277026753
14181834 199 17402880615354610607
14614273 12 18411140199596677943
15219456 202 17417539128293114298
15490181 7 18196382420139019195
15490181 8 17905314131629969419
16752209 62 18334282176277891087
16945 1 18410857684958436795
17357779 13 18057868333537080479
19049666 15 17987809501330541222
19868273 325 18265899248873708283
20388701 513 18340196500889517154
20510252 161 18413109471987219808
20600515 1 18055640774202523347
20711985 344 18410011061073614651
21029758 27 18118977029461698675
21524375 3 17972597684581747961
220403 375 18047465630540607923
22112679 90 18121238707388493047
22802520 49 17916313753370627436
22907989 373 18409730672723610972
23402539 116 18271800293415229079
23419403 2 17268875346596475457
23526113 38 17559403452894948990
23557571 272 18341614875485164616
23559900 14 18201730561267021038
23598294 1 18335696148220428219
25 1 17627801807463047032
2748010 2 18122641456571390455
350125 39 18050299076279456403
6049 1 17988932188733500936
6442390 28 18054526724564079321
7364860 26 17260475189218582011
77492 1 17676767673274857738
81228 2 18339933709057617003
84936 182 17478322033304316448
90316 7 18338228383581246049

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.33
3.03
1.2
4.81
1.83
-0.07
-0.74
0.19
-3.59
-0.51
0.68
0.22
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.022

> <PUBCHEM_SHAPE_VOLUME>
178.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$