65711469
  -OEChem-05092409173D

 24 25  0     0  0  0  0  0  0999 V2000
    3.2953   -2.3408   -1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    1.4084    1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.6490    0.3791 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2749   -2.0140    1.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -0.8950   -0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.4751    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -0.9401    0.5206 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3369    0.5696   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.2505   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -0.3282    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.7695   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    1.0453    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -0.0263    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    2.0714   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    1.1737   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892   -1.3132   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    0.6934    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -1.2575    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    2.4801   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -1.4641   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    1.9489    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    3.0051   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    1.4423   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981   -0.7474    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
65711469

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
1
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 -0.14
13 0.13
14 -0.15
15 -0.15
16 0.69
17 0.62
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.37
3 -0.52
4 -0.52
5 -0.54
6 -0.49
7 0.91
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 9 12 16 17 rings
6 8 10 11 13 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>
9

> <PUBCHEM_CONFORMER_ID>
03EAAD6D00000002

> <PUBCHEM_MMFF94_ENERGY>
50.0993

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.795

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340476764817799812
11132069 177 18260547814465600641
12032990 46 18408889516347824269
12236239 1 15482949458360364392
12507560 40 18343581819850587405
12892183 10 17917440855952611907
13296908 3 18409449150433440788
13544592 145 18266460893257142773
14115302 16 15719390676332852329
14178342 30 17823406120039953016
14252887 29 18410300241237361867
14289901 80 17774993596492547289
15099037 37 18188480371592889937
15219456 202 18342451517649674236
15653759 3 18336266751684322612
17834074 16 18411419479549707807
17844478 74 18412543201918843244
1813 80 17385731317863751165
18186145 218 18263925432275749396
19026448 4 18340483383087784548
19049666 15 18196368126455878212
19107657 162 18408884027205475159
19141452 34 18341336677985420595
200 152 17775271769272494725
20279233 1 18410286986862765116
20510252 161 18410007711321143641
20645477 70 17845642643236784820
20693207 138 18267877098656818950
20715346 28 18412538782560896212
20871998 22 18335990834748772885
21065201 7 17968936383875522416
21079973 296 18334011713607649553
21501925 9 18187925122631881373
221490 88 18341897329883230550
22854114 59 18130785702269882640
22943178 12 18339355262872676116
23402539 116 18115854347587079371
23419403 2 17244673974314040045
23557571 272 18333449824406038660
23559900 14 18261955124961425222
2748010 2 18339635646885502244
31174 14 18131069333647184328
474 4 15911326971296987424
49207404 50 18342169012128732600
5104073 3 18340483365960546736
5902787 121 17605276379275073441
6049 1 18340489954683218116
621550 34 18342170107208353256
7364860 26 18190470543643012516
7615 1 15430035414044978244
77492 1 15554435289172135628
81228 2 18041289772591103513
8809292 202 18265338300279893631
9709674 26 18410569561377425431

> <PUBCHEM_SHAPE_MULTIPOLES>
311.43
8.12
2.06
1.06
0.52
0.25
0.02
2.28
1.67
0.24
-0.33
-0.53
0
2.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.67

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$