440552
  -OEChem-04262405113D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.5234   -1.0428   -0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466    2.3878    0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    1.6276   -1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -2.3592   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329   -1.1664    0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -0.0200   -1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -0.2218    0.6205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    1.2204    0.6404 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6795   -0.0210    0.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4346    1.3498    0.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1844    0.0414    0.4485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1928   -1.2643    0.2585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6200    0.0797   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -0.2020   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -0.4093    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    1.1568    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    0.1340   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    2.1951    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -0.1803    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -1.5314    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552    0.2229   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906    0.8752    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532   -0.3758    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    2.2694    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    0.8246   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -3.1728   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464   -1.1173   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -0.5726    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563    0.4768    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -1.2840    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440552

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B8E800000001

> <PUBCHEM_MMFF94_ENERGY>
30.1565

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.966

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412545400984153939
11206711 2 18336257968803425573
11543360 7 16153995754314859363
11680986 33 17976541929311921339
12032990 46 18342462534071918475
13380535 21 18053954948183657145
14614273 12 18189895318614478085
14993402 34 18410579504205551534
16945 1 18413110558867081643
17846911 113 18341609300453902394
193761 8 17764023970866801027
200 152 16660361476326795858
20510252 161 18130506340723154008
20588541 1 18409735053864643291
20645476 183 17823433741264972414
21061003 4 18272930514164556185
21501502 16 18122907525616370523
2334 1 17907576183414682059
23402539 116 18272920618691501998
23463225 33 18335981957067332786
23557571 272 18273220777161097868
23559900 14 18200591394543765410
2748010 2 18122340452557570507
43471831 8 18337389314644845178
537710 114 18335709355229168540
53812653 11 18271245027237018687
7364860 26 17985265420139042064

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
6.47
1.86
0.89
1.87
0.2
-0.17
-1.57
0.28
-0.51
-0.12
0.37
0.13
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.794

> <PUBCHEM_SHAPE_VOLUME>
155.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$