54688330
  -OEChem-04162401113D

 32 33  0     0  0  0  0  0  0999 V2000
    0.4961   -2.4839   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    1.9184   -0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.6592   -0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.3112   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -0.5460   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -0.7772   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -1.1076   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.8451    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    1.1772   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -0.8033    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -1.3161    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.4512    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -0.1545    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -0.7135    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    0.6676    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496    0.7167   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -0.2221    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -0.2037   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -1.8070   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    2.6638   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -1.4347    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -2.3962   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    2.5303    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317   -1.3272    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    1.1323    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    0.2516   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    1.6878   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773    0.9377   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457    0.7723    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -0.8805    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8332   -0.6088    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -2.8512    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54688330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
10
11
8
7
9
13
4
3
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.29
11 -0.15
12 -0.15
13 -0.28
14 -0.15
15 -0.15
16 0.14
17 0.14
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.55
32 0.45
4 -0.12
5 0.03
6 0.28
7 0.05
8 0.12
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 donor
3 13 16 17 hydrophobe
6 3 4 5 7 8 9 rings
6 5 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
15

> <PUBCHEM_CONFORMER_ID>
03427A4A00000001

> <PUBCHEM_MMFF94_ENERGY>
42.1139

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412820304623906927
11471102 20 18412819183705897702
11680986 33 17980201885513827127
11796584 16 16370998573181488931
12119455 92 17846494833436217023
12236239 1 17632291285796896791
12251169 10 18413110580236494443
124424 183 18040431101586311933
13140716 1 18049434035812044552
13583140 156 16589681596313001780
13675066 3 18259984894407950477
14252887 29 18408611339769061354
14790565 3 18121225547804870996
15196674 1 18411132567128472255
15209294 21 17846780723565467969
15219456 202 18335978688491524149
15309172 13 18341610438319750311
15375358 24 18334009471967108327
16945 1 18266724952563422220
17844478 74 18186513306852215140
18186145 218 18202001049189750798
19784866 170 18408326557920460949
200 152 18131338710080791629
20261772 1 18341332266278281263
20645477 70 18339912728026461583
20739085 24 18337124401019582748
21267235 1 18409451346011301850
21637258 2 15574703742210605010
22182313 1 18267013969328586276
22854114 59 18342174466383556097
23184049 59 18412828005473907903
23402539 116 18337941363770347926
23557571 272 17241320262101417629
23559900 14 17822009744726075642
26918003 58 17821723931721197649
2748010 2 18266725914557053404
350125 39 18410855439371224300
5104073 3 18269827774277085306
53655031 270 18272089391842423185
602551 16 16298392404345264163

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
9.12
1.8
0.98
4.43
0.09
0.24
-0.46
3.28
-0.78
-0.26
1.02
0.03
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.755

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$