15881632
  -OEChem-04232418063D

 42 45  0     0  0  0  0  0  0999 V2000
    0.5495   -0.8735    2.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    1.0690    0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.7987    0.1777 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.4124    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    1.3662   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    2.0081   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    2.3732   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    1.2898   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -0.7924    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.1440    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    2.5865   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -2.0746    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    0.6933    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    0.6557   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.8498    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    1.9563   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051    0.5816   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    1.7756    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    1.1414    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -2.0824   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -3.1909    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -3.2779   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -4.3865    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -4.4300   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0066    0.4066   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    3.2685   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -0.7945    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    3.5287   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.2176   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.3474    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    0.2222    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146    2.3790   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014    0.0756   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    2.2134    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.2110   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -3.1874    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -3.3124   -2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -5.2839    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -5.3609   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0784    0.4421   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -0.6508   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    0.9278   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15881632

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.18
11 -0.11
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.24
5 -0.05
6 -0.2
7 -0.15
8 0.05
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
5 3 4 5 6 7 rings
6 12 20 21 22 23 24 rings
6 3 6 10 11 13 16 rings
6 8 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00F255A000000001

> <PUBCHEM_MMFF94_ENERGY>
87.8295

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18411415099173741413
11069576 57 18055611964200115031
11112662 9 18410011061031248134
11421498 54 18059581239599132817
11488393 25 18120370947943707586
12156800 1 17829080892861714735
12236239 1 18343582936685022341
12422481 6 17975450045509634195
12553582 1 17257941394932601499
12643181 29 18339378422554668212
12788726 201 17904755931963599378
13052359 8 18266461095020333186
13083527 12 17900243218119929114
13540713 5 17753604948118892836
13836976 161 18334293175794741877
14790565 3 18410012173702571221
14863182 85 18337681827528679341
16728300 4 17172904165345790178
17138139 8 17842247523651442903
1813 80 17405433204470634867
18681886 176 18337102470753312280
20028762 73 18270957951749899054
20197701 30 18336262430942117072
20567600 347 18411423881912389359
20602899 9 18059872678883703498
20771845 140 17917417701641974595
20775438 99 15826874805849616183
21033650 10 17344100474847947424
21054139 6 18270951436653250151
21344244 181 18130241414097426334
21421861 104 18124601881888614553
22956985 138 17902502697414949490
23419403 2 17616023950623004658
23559900 14 17769929083470052261
23569917 315 18411982455574496694
25147074 1 17825099566417699828
3060560 45 18335136471158881476
3383291 50 18265896857527146594
38695281 34 18409162203731919565
4280585 95 17545316380617709126
4409770 3 18051700132944448335
6287921 2 17984697818625022235
6669772 16 18408889521249862478
81228 2 17540805531190641992
8272917 22 18337392617859531661

> <PUBCHEM_SHAPE_MULTIPOLES>
497.77
8.33
4.91
1.39
6.16
7.88
0.25
-8.5
-1.42
-1.28
-0.87
0.19
0.58
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.366

> <PUBCHEM_SHAPE_VOLUME>
264.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$