5487591
  -OEChem-09042102513D

 45 48  0     0  0  0  0  0  0999 V2000
   -4.1357   -0.2674   -0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -3.8087   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    2.4891    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -3.2850    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    1.5448   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    0.6743    0.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.1538    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    1.0993   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    0.3081   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -1.5502    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -0.6203   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    0.2466    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -1.1206    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    2.0854   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    1.7122   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -2.0801    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -2.4597   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -1.9922   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110    1.1845    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6599    1.4075   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    1.8746    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    1.1355    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.5903   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129    0.6726   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -0.6885   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    3.1823   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    3.1328   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    2.4415   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   -2.6933   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    0.9279    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215    0.4668    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785    2.1870    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610    2.4163   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4789    0.6900   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    1.3163   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    2.7886    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    1.9494    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    1.8465    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -2.6496   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -1.0530   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -4.0407   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    2.4382    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    2.7770   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    3.1252   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    4.2333   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5 24  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5487591

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.09
11 0.08
12 0.1
13 0.09
14 -0.29
15 -0.18
16 0.4
17 0.08
18 -0.15
2 -0.53
21 0.37
22 0.08
23 -0.15
24 0.08
25 -0.15
26 0.28
27 0.15
28 0.15
29 0.15
3 -0.36
39 0.15
4 -0.57
40 0.15
41 0.45
42 0.45
5 -0.53
6 -0.57
7 0.1
8 0.42
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
3 8 19 20 hydrophobe
6 1 8 9 11 14 15 rings
6 12 13 22 23 24 25 rings
6 6 7 10 12 13 16 rings
6 7 9 10 11 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0053BBE700000001

> <PUBCHEM_MMFF94_ENERGY>
121.0997

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.894

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17401766818497679570
10616163 171 18267022936925186526
10693767 8 17843957044519909223
10967382 1 18339359639449696778
1100329 8 18411697660735161898
11370993 70 18409725162195926764
11578080 2 16843304942511725674
11796584 16 13326563026345817805
12173636 292 18122620819190048044
12236239 1 17632293420379935441
12633257 1 18335690629377505746
12788726 201 17417540098560325417
13140716 1 18411412947289540346
13583140 156 16950829367326113249
138480 1 17690278209847966207
14790565 3 18269563749494275281
15196674 1 18411417319228825482
1601671 61 18337953389963398698
19591789 44 18411418449137338955
20715895 44 18410005516365930316
20739085 24 17907316363436146921
21033648 29 18261939774596120877
21033650 10 16772700748327537232
21267235 1 18340775818800039434
21279426 13 18341336612980623838
21421861 104 17896022283940166538
22393880 68 18196384830201280684
23227448 37 18411136969517586151
23558518 356 17972877244319458370
23559900 14 18343865537538503496
2748010 2 16540166494742492074
3004659 81 18336829698250170382
335352 9 18411136897189067718
350125 39 18340208591813461547
3680242 22 18336824174500443074
474 4 18408604759926493569
495365 180 17346021360246740818
5104073 3 18409728478016506362
543358 83 18411983550969511370
9709674 26 18341054102938030198

> <PUBCHEM_SHAPE_MULTIPOLES>
500.74
10.36
3.61
0.85
3.03
1.49
0.11
-5.73
-0.81
-1.07
-0.37
0.52
-0.4
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1120.623

> <PUBCHEM_SHAPE_VOLUME>
265.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$