16745522
  -OEChem-05042401563D

 47 48  0     1  0  0  0  0  0999 V2000
   -0.6466   -2.6778    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.5465   -0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671   -2.5543   -0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -3.4931    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    2.4525    1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397    0.7469    1.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.2087   -1.2347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0387   -2.0698   -0.8041 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3332    0.2153   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4690   -1.5011   -0.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2290   -2.1394   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    1.3056   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -2.8653    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -0.3540    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    2.6092   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -2.3938   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    0.8316   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.5962    1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    2.9040    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6805   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    2.0802    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    0.7880    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    1.1169    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    1.7858   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    0.7903    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -1.1476   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -2.9159   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.2256    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -1.2012   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.9399   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    1.5329   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -1.8727   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -3.1200   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -2.1953   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    0.9477   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -1.4999    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.2175    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -0.7205    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    3.8900    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.3545   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.6225   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044    3.8960   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    1.1368   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    2.7228   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    2.0267   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604    1.0022    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    0.3011    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 17  2  3  0  0  0
 14 18  1  0  0  0  0
 15 19  2  3  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745522

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
8
9
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.42
11 -0.12
12 0.14
13 0.71
14 -0.28
15 -0.28
16 -0.3
17 -0.14
18 0.14
19 -0.14
2 -0.43
20 0.14
21 0.54
22 0.71
23 -0.12
24 0.14
25 -0.3
3 -0.68
32 0.15
33 0.15
34 0.4
35 0.15
39 0.15
4 -0.57
46 0.15
47 0.15
5 -0.57
6 -0.57
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
13

> <PUBCHEM_CONFORMER_ID>
00FF843200000001

> <PUBCHEM_MMFF94_ENERGY>
83.2753

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18265910067811736361
10863032 1 18202003183698721959
1100329 8 18053667971327719778
12422481 6 17979325622835714626
12633257 1 18051686655394686977
12788726 201 18052831526325589172
13140716 1 18265340512515377899
13965767 371 17698764412985393715
14142880 1 18270103708387196177
14178342 30 18412270536289347721
14223421 5 18267583507345114332
15420108 30 18200871769375683263
16945 1 18194979649465487423
192875 21 18052246590629368879
19591789 44 18410576141815968646
20600515 1 16899553805852846208
20691752 17 18041569014094753183
20905425 154 18343866601925775055
2334 1 18410299099008176231
23419403 2 17552972473597755670
238 59 17400335881544217389
2748010 2 18338530625062397519
3052486 1 18336840778453573628
350125 39 18195815059312031980
35225 105 17916278676066935128
3524813 1 17979365161386353053
5265222 85 18128256878421320708
81228 2 17979891003355320652
9862522 239 18200007600507369402

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
6.11
4.53
1.49
3.27
0.41
-0.32
-2.4
-2
-0.69
0.4
0.35
-0.02
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.969

> <PUBCHEM_SHAPE_VOLUME>
270.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$