76666
  -OEChem-10091916373D

 34 34  0     0  0  0  0  0  0999 V2000
   -1.9284   -0.2937   -0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -3.6473   -0.3058 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6177   -2.7277   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856    1.2675    0.3733 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2623   -0.9201    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -0.3649    1.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -2.6378   -0.3792 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5740    0.1269    0.2656 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8129    2.3041   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    1.0239   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    3.4555   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    2.6933    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    2.1691   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.1967   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    1.1678   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -1.3470   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.0177    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -1.2398   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -0.3738    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.4769    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    4.3299   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    3.8264   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    3.1719   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    2.7529    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    3.6796    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    2.0021    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    3.1637   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    1.6215   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    1.7564   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    2.1327    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -2.1348    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    0.4762    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -1.2729    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -0.7338   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 19  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  4   2  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
76666

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.14
14 0.08
15 -0.15
16 0.13
17 0.13
18 -0.15
19 0.66
2 -0.52
20 0.06
3 -0.52
30 0.15
31 0.15
4 -0.52
5 -0.52
6 -0.57
7 0.91
8 0.91
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
4 9 11 12 13 hydrophobe
6 10 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00012B7A00000001

> <PUBCHEM_MMFF94_ENERGY>
89.2666

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.836

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18189075143581629329
10967382 1 18410854408056366230
1100329 8 18124036986198905011
11132069 177 18270961349079163770
11578080 2 13298364564328853153
11680986 33 17905893574046758807
12390115 104 18129396938070979896
12423570 1 11174068972530208557
12507560 14 18340211907258896275
12553582 1 18264768938414988132
13132413 78 18050854608629211284
13140716 1 18195242445850817866
13172582 1 18339930431923469939
13380535 76 17975122146078140444
14223421 5 18121220878789492611
14614273 12 18191021197078392621
14648413 74 17689997834471982514
14787075 74 17388267998415376794
14790565 3 18338531818710884549
15042514 8 18337951298404749986
15309172 13 18413111645161654090
15490181 8 17688576170132158036
15852999 172 17827060823618331173
16945 1 18270414870051022476
193761 8 17906734696083892567
19591789 44 18268435629247401102
20028762 73 17914058857145160975
20510252 161 18343016671090253584
20600515 1 18342747359149825165
20871998 184 18336547118596641052
21029758 27 18188499080491627853
21160774 45 18410848888902117181
21501502 16 17978230452622886099
22182313 1 18194970642697352775
23184049 59 18339933704910102289
2334 1 17762619886139069638
23402539 116 18343009008514955375
23419403 2 15737604962673082613
23493267 7 17822561703625967641
23557571 272 17983307203442180692
23558518 356 17756433655806680461
23559900 14 17977092471284276154
2748010 2 18194406593406266438
3250762 1 17833555591732815999
350125 39 18267873778868521166
352729 6 18193266395812147884
43471831 8 18264769865838299826
589210 1 17906176148545705099
6992083 37 18268440211613275267
7364860 26 17475787659349770214
7471813 234 17123655230480797383
81228 2 18339639061695654202
90316 7 18263905778779683768

> <PUBCHEM_SHAPE_MULTIPOLES>
366.41
5.25
3.78
0.99
3.39
0.26
-0.2
0.3
-1.32
-0.88
0.88
-0.62
-0.31
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.573

> <PUBCHEM_SHAPE_VOLUME>
205.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$