873261
  -OEChem-05082417473D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.4870    1.8866    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -2.6098   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    0.3749    0.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -1.6454    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -0.3277    0.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -2.0623    0.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    0.0792    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014    0.3413   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    0.2010    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.6897    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -1.7190    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890    0.2014    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -1.2325    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    1.0977    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401    0.7318   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163    0.2152   -2.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278    0.5918    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.7823   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    0.8570    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    0.5647   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.6687    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    0.3134   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -0.0030    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851   -3.0590    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    2.1629    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    0.9424   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    0.4609   -3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    0.9002   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.8107   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    0.6893    2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457    1.1610    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    0.5792   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    0.7529    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    0.0853   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  3  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
873261

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.62
11 0.69
12 -0.15
13 0.62
14 -0.1
15 -0.15
16 0.14
17 -0.15
18 -0.05
19 -0.15
2 -0.57
20 -0.15
21 -0.01
22 -0.01
23 0.15
24 0.37
25 0.15
26 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 -0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 3 18 20 21 22 rings
6 5 6 9 10 11 13 rings
6 7 8 12 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000D532D00000001

> <PUBCHEM_MMFF94_ENERGY>
84.1807

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17775282768557002896
11315181 36 17131834300369925120
11543360 7 15841546418389684136
12107183 9 14638204437169806460
12236239 1 17704071768560704361
12403814 3 17531245080350690175
12788726 201 17845377656560837584
12969540 114 18409722941998710151
13140716 1 18266461099489660016
13533116 47 18130225948595276430
13583140 156 16660630865186459553
14341114 176 15574717988775504508
14790565 3 18269001898888957913
15099037 51 18411139155808991668
15183329 4 16558756676335450476
15788980 27 17603863408091324784
1601671 61 18334296474582689644
17349148 13 18340476812214901208
17844677 252 15791734083639214028
18186145 218 18338794623854473864
18222031 100 8214142941265972576
19489759 90 14189579615507948801
200 152 15985107422645955700
204376 136 18335422357151615435
20602899 9 15769779082473842991
20645477 56 18186799192528158734
20681677 155 16988843873881331199
21033648 29 18114728387182020924
21236236 1 18339361989066190299
21756936 100 17846225444998656915
22182313 1 17969499312354120822
23402539 116 18131349717496648844
23536379 177 15913333472332317328
23559900 14 18272374226522997160
23569943 247 17629498401424360998
335352 9 18411420618427996596
34934 24 18411415124827487530
350125 39 18193282012476604091
3545911 37 18411141341746781403
3759504 43 17822295716317300243
404807 14 14471105014981836228
4921388 177 16773793748947857759
5104073 3 18263921210908285352
5283173 99 13829858971780316515
542803 24 17530967985950737204
59755656 215 18339930312408450886
59755656 520 18343304764674929287
633830 44 18130223860919215996
7226269 152 18342736330169623024

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
11.78
1.68
1.33
5.86
1.15
0.46
-4.2
-0.06
-0.12
-0.09
-1.1
-0.28
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.49

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$