54680650
  -OEChem-04252408133D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.7877   -1.4937    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    2.4405   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -2.1422    0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -0.2020    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    0.1484   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    0.8121   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -1.5804    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -0.8282    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -0.4574    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    0.8643   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.4765   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.8330   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    1.4005    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -2.2987   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    1.1341   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.1426    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -1.2494    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    0.3446   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    1.5846   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342   -1.5988    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -2.1233    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -1.8803    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    2.2910   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.8793   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    1.9095    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.6249    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    2.1302    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -2.3450   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -1.7967   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -3.3248   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    0.3326    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    2.4803   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680650

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
8
7
4
6
9
5
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 0.03
11 -0.15
12 -0.15
15 0.05
16 -0.14
17 0.71
2 -0.53
22 0.15
23 0.15
24 0.15
3 -0.57
31 0.15
32 0.45
4 -0.84
5 0.1
6 0.37
7 0.37
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
1 4 cation
6 1 9 10 15 16 17 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
03425C4A00000003

> <PUBCHEM_MMFF94_ENERGY>
59.3632

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696556680484264
10922523 26 18411983541947118750
10967382 1 18192997242674252382
11132069 177 18333729104707045989
11405975 8 18340487742685130258
11806522 49 18262517129615800683
12032990 46 18410300189618697671
12507560 40 18342454837901792200
12932764 1 17417802976554834204
13140716 1 18338231544814488258
13214271 11 18411972585522599788
13296908 3 18409168788053856206
13544592 145 18124035633130992276
14144814 61 18409448089565995194
14252887 29 18339652234165445250
14866123 147 16255613323592726602
15196674 1 18409448068064745827
15219456 202 18342174445172483158
15375358 24 18410005555088779026
15442244 35 18336547101606396544
15536298 74 18412263909138654434
16945 1 18265054823869547965
17804303 29 18195251018536968766
18186145 218 18114743711841000196
19591789 44 16324296511907059760
200 152 18059567036400344479
20281475 54 18408328782497378828
20510252 161 18413671313992196129
20645477 56 18335420132363960717
20645477 70 17917143897450241126
20871998 22 18410581707518649094
21267235 1 18336274482778722018
21501502 16 18335148630295815861
21501925 9 18262795293146410896
221490 88 18340212908071127046
22943178 12 18341047432779407622
2334 1 18409450293021452414
23402539 116 18338789147950532751
23463225 33 18335422361182396916
23557571 272 18410864265259557220
23559900 14 18339920395186259942
2748010 2 18409730634015923390
335352 9 18049159973331650012
495365 180 17702363097178462600
5104073 3 18411136909366789594
7364860 26 18122066661066882004
8809292 202 18335427807269785771
9709674 26 18341049618881117502

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
7.94
2.46
0.8
1.29
0.32
-0.02
1.18
-0.81
-0.13
0.23
0.54
0.04
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.66

> <PUBCHEM_SHAPE_VOLUME>
183.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$