441795
  -OEChem-03252310573D

 38 40  0     0  0  0  0  0  0999 V2000
    0.8779   -1.2578    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    2.8972   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -2.5946    0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390   -0.9740    0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -1.7729    0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    1.7287   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575    0.7347   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.9466   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.6301    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -0.3042    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    1.5473   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -1.2510    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -0.4237    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    0.9511   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    2.0582   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.5313    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.8609   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    0.5878   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    3.7184    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -3.4502   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -1.9699   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -1.8711    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    3.0555   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    2.7135   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    0.5304   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    1.1570   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    3.4225    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    3.6645    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    4.7523    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -4.4104   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -3.6259   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -3.0373   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -1.8606   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -1.8618   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -2.9662   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4265   -2.9249    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -1.3091    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754   -1.5767   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441795

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
8
7
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
10 0.14
11 0.08
12 0.08
13 0.08
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 0.28
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.36
4 -0.36
5 -0.36
6 -0.53
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 7 8 9 10 rings
6 7 9 11 12 13 14 rings
6 8 10 15 16 17 18 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0006BDC300000001

> <PUBCHEM_MMFF94_ENERGY>
88.7422

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.882

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410855486061996075
10616163 171 18266746964028558902
10967382 1 18265616657184174272
1100329 8 18338798901415313953
11578080 2 17344616265521460186
12403259 226 18412257329191228520
12553582 1 18122908895442048811
13140716 1 18337963307211866009
13583140 156 14548468972383964038
138480 1 15672386120406881769
14790565 3 18268437824229533649
15042514 8 18409171004399795707
15196674 1 18409167709779538636
15442244 35 18336547123439831712
15536298 74 18411138052413612880
16752209 62 18335126566848284763
16945 1 18338526230983948564
17492 89 18409449180820712282
17804303 29 18410859824310793756
19591789 44 18410293635778308763
20510252 161 18341614797822436225
20775438 99 17047905438401559999
21029758 11 18340764970350901221
21267235 1 18336274508495817266
21501502 16 18410016537346794988
221490 88 18334584568183027370
2334 1 18265618877582000584
23366157 5 17967816085429207004
23402539 116 18343295985840728751
23557571 272 18272099343703927196
23558518 356 18335148540006680512
23559900 14 18412257320991359264
238 59 16597557144636927389
2748010 2 18266743656518268181
335352 9 18264770965175477852
34934 24 18194398020583146926
350125 39 18265057937763542256
352729 6 18338519625477143665
4214541 1 18409167684452859498
5104073 3 18410013230195571736
7364860 26 17692533725135039953
9709674 26 18410017658407248710

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
7.9
3.81
0.7
4.12
0.77
0
-3.53
-0.33
-1.42
0.11
-0.1
0.04
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.172

> <PUBCHEM_SHAPE_VOLUME>
228.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$