65875
  -OEChem-04262415113D

 42 44  0     0  0  0  0  0  0999 V2000
    3.9333   -1.8041    0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -2.8502   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    2.3804   -0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    3.1685   -0.7896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826   -1.7488    0.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    0.8953    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    0.3494   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    2.2842    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    1.1033   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    0.1616    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -0.9084   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    3.2043    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.0971    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -1.6280   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    0.3527   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    4.1380   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -0.7327    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    0.7499   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.4331    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236    0.0495   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -1.0419    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -1.6105   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935   -3.9822   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    2.3544    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554    2.5821    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    0.5730    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -1.3308   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    4.8051   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    3.5511   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    4.7388    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.0451    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    1.5909   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602   -2.2773    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075    0.3629   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -2.2439    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -0.5667   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -1.9002   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -4.0661    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -4.8795   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -3.9118   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5112   -1.4670   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196   -2.5419    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5 21  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65875

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 -0.15
12 0.33
13 0.08
14 0.08
15 0.09
16 0.06
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.1
22 0.28
23 0.28
26 0.15
27 0.15
3 -0.45
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.45
41 0.4
42 0.4
5 -0.9
6 -0.14
7 0.09
8 0.2
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 15 17 18 19 20 21 rings
6 6 7 10 11 13 14 rings
7 3 4 6 7 8 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001015300000001

> <PUBCHEM_MMFF94_ENERGY>
121.8577

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.143

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 14950406924428837427
12363563 72 18335989674944274075
12553582 1 18266761098486199099
12788726 201 17900821552709371744
13140716 1 18199178679897797771
13402501 40 18408321081800826507
13533116 47 18270683211940888899
138480 1 18410292514549192860
14790565 3 18121785199186511476
14866123 147 17043734513913259155
15422964 175 18268987587999463494
15927050 60 17908708680839554684
17357779 13 18269541758976441404
17492 54 18117018743639445380
17492 89 18193837265965266659
1813 80 18130803221778956940
19591789 44 17905893930830010532
20645477 70 18263634229677901301
20739085 24 18413394228662154416
21029758 27 18412543180797246388
21049683 271 18261686964088212548
21197605 99 17760373592907144283
21665056 4 16825872860079123004
22182313 1 18196346214029093544
2255824 54 18341053024573619349
23184049 29 17762617296205750986
23419403 2 17896576514366165388
23557571 272 18054510197461079644
23559900 14 18408877452074989489
2748010 2 18197188422740127144
3421961 26 18410292544877461393
3729539 64 18121810419756376196
5309563 4 18411698755767309695
6443956 14 18410857633671809417
6669772 16 17979929520891544428
7364860 26 18337955721962251113
81228 2 17979358560032487136
8272917 22 18268153226694657545
9709674 26 18189333649204967163

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
8.26
4.49
0.99
7.67
1.8
-0.09
-5.7
-0.57
-4.62
0.75
0.01
0.03
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.454

> <PUBCHEM_SHAPE_VOLUME>
244.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$