6376504
  -OEChem-10091905083D

 48 52  0     1  0  0  0  0  0999 V2000
    0.7251    2.3892   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -0.3540   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.4283    0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.0167    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -1.7841   -0.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.4923    0.6392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2138    1.3174   -0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4335   -0.2931    0.8221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2305    0.3280   -1.7325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0847   -0.4914    0.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5733    0.6612    1.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7740   -1.0896   -0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6608    2.7537   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -0.6091   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    0.3757    0.7179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3644    1.2992    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -1.3163    1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.5464   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -0.8752   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -1.3410   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -0.7358   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -0.0570    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -0.5941    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741    0.0255    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    0.7757   -2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061   -1.4696    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667    1.1253    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -2.0027   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389    3.0710   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    3.2749    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -1.6398   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -0.2522   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.6823    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    1.8975    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    2.0073    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    0.6439    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -0.8253    2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.8217    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -2.0977    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -2.4429   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2529   -0.5675   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464   -1.5546    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -2.2514   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    0.8741    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -1.5276   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7565   -0.6655    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537    0.9608    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    0.2400   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6376504

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.3
10 0.28
11 -0.05
12 0.42
13 -0.05
15 0.09
18 -0.29
19 -0.18
2 -0.56
20 0.14
21 0.71
22 -0.14
23 -0.29
24 0.14
27 0.1
29 0.1
3 -0.3
30 0.1
33 0.1
4 -0.43
40 0.15
44 0.15
45 0.15
5 -0.57
6 0.09
7 -0.04
8 0.09
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 5 acceptor
7 3 8 11 12 15 18 19 rings
8 2 6 7 8 9 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00614C3800000001

> <PUBCHEM_MMFF94_ENERGY>
82.8615

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17203034263075876042
10165383 225 10735883880393214402
10366900 7 18260547827703762066
10863032 1 18120100743345829293
11315181 36 16443071591369765250
11578080 2 17344087172674322296
12236239 1 18202847652079712914
12403814 3 18341610382859650364
12788726 201 18114453462409985080
13288520 33 18260829306395255743
13583140 156 16773790364297311289
14787075 74 18272932756274381338
16945 1 18198923426207937173
17349148 13 16008752373410332026
17980427 23 17703800214800666305
1813 80 18410586071553491060
200 152 17675922088877434222
20600515 1 17604167951126600382
21033648 29 15338827621501542538
21267235 1 18059861696209560139
22224240 67 12031788076463181695
23175994 123 17821452369565981389
23402539 116 18040995116243249132
23419403 2 18057863858181651425
23557571 272 18335422327524369484
23559900 14 18191584361853849929
296302 2 16916791747278794187
3009799 131 17095518500402914559
347723 3 16370443345579018195
34934 24 18116147762704936689
4325135 7 18343022216499252318
5104073 3 17416972738092332610

> <PUBCHEM_SHAPE_MULTIPOLES>
464.56
10.91
1.89
1.5
15.99
1.08
0.15
-4.52
1.36
-0.82
-0.33
-0.49
0.08
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.842

> <PUBCHEM_SHAPE_VOLUME>
251.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$