15981509
  -OEChem-04202406153D

 35 38  0     1  0  0  0  0  0999 V2000
   -1.6637    2.4719    0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -2.8165   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -0.8576   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    2.4385   -0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    0.5926    0.5438 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6697    1.9290   -0.2220 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7208   -0.3381    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    0.1417    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    2.9124    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    1.5227   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    0.1142   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    1.1270    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -1.5966    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.1803   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -0.7406   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    0.7850    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -2.4354    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -1.5172   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -2.0149   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.5379   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.8011    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    1.7992   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    3.1042    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    3.8770   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    2.5044    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.9032   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    1.5222   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.9379    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.9809   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -0.4050   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    1.5624    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -3.4135    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -2.6665   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -2.8704   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -0.0497   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 20  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15981509

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.41
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 0.08
25 0.36
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.45
4 -0.9
5 0.29
6 0.27
7 -0.14
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00F3DBC500000001

> <PUBCHEM_MMFF94_ENERGY>
66.3254

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271804588830339727
10616163 171 18341054025380737894
10756046 5 18335143076739617476
10967382 1 18338236088662910433
11578080 2 17605812773752315204
116883 192 18270404871451638078
11806522 49 18409167693280242368
12403259 327 14836122173598043943
12553582 1 18411416194026586811
12788726 201 17987813929368328033
13140716 1 18412266125025288043
138480 1 14664143806106738576
14081887 123 18197761242506977888
14576447 43 18409168796881291158
14790565 3 17836371441081038273
15196674 1 18410856538312841053
15375462 189 18335148561254261153
15442244 35 18338237050888630480
15536298 74 18341612646249373560
16752209 62 18194949761004111737
16945 1 18409446960042688208
17492 89 18337956679598020578
17804303 29 18201717302048701075
18186145 218 17458059378513245339
19591789 44 16466997732065879274
20291156 8 18410855447253900398
20645477 70 18339923817769124287
20905425 154 18342462585901799972
21267235 1 18410302388626343299
21634736 98 18408327683339204886
221490 88 18263370354897375874
2255824 54 18260834842913893148
23184049 29 18412543176407398308
2334 1 18338236097263388106
23379529 103 18201453479689193238
23402539 116 18269548338871483622
23463225 33 18411139099789638110
23557571 272 18058730200582569754
23559900 14 18342450431397611776
2748010 2 16463906575652646288
2871803 45 18408888464181135108
3004659 81 18261388931827835687
314173 41 18339367460527140135
335352 9 18267022765474602669
34934 24 18199464544293914860
4280585 95 17621054062414102926
465052 167 18271530883592542095
5104073 3 18412546491916287065
6992083 37 17976832982113603424
7364860 26 18341327907055391496
7471813 234 18339909472710133438
90525 40 18269558225923258535
9709674 26 18263364857318241899
9981440 41 17758117386414250160

> <PUBCHEM_SHAPE_MULTIPOLES>
389
7.35
3.18
0.82
1.73
0.69
-0.01
-4.25
1.35
-0.22
-0.13
-0.32
-0.04
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.873

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$