67919327
  -OEChem-04162403193D

 32 34  0     0  0  0  0  0  0999 V2000
   -5.4349   -0.4355    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    0.8635    0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    1.4383    0.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -2.2060   -0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    0.0767    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.3089   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -0.9055   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -0.5828   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    1.8784    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -1.6282   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    0.2771   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.1295    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    0.0438    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -2.5268   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.5903   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -0.8162    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    3.2792    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915    0.3703    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    1.7218   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    0.9581    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -1.9296   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.7066   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -1.7987    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -3.5874   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    1.2514   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -1.2479    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    3.3989    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    3.6004   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    3.9448    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069    1.6511   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    2.4995   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9876    2.0017    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  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
M  END
> <PUBCHEM_COMPOUND_CID>
67919327

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.09
14 0.16
15 -0.15
16 -0.15
17 0.18
18 0.42
19 0.06
2 0.03
20 0.27
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.62
5 0.23
6 -0.15
7 0.31
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11

> <PUBCHEM_CONFORMER_ID>
040C5DDF00000001

> <PUBCHEM_MMFF94_ENERGY>
47.5278

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114474374320821418
10411042 1 17907861700288713718
10608611 8 18334855008808447357
11471102 20 18412545388378807334
12236239 1 17275384283159768870
12403259 226 18043525010741694838
12403259 415 18040997307040794685
12633257 1 17968362524900368176
12730499 353 18337681904827586562
12769317 202 18200303437449166304
13134695 92 18267016164183825654
13140716 1 18337945822547683946
13167823 11 18272647952972693199
13544592 145 18187934919494767387
13675066 3 18113344102717175791
13955234 65 18412263930524223450
15196674 1 18408604738863159157
15219456 202 18334579044332994563
15342168 16 18265052624899468948
17834072 33 18343860026947880359
17844677 252 18341338799514362705
1813 80 17415015564735213030
18186145 218 17967810492980607719
18785283 64 18334856147544681300
19049666 15 18043242449196066110
200 152 18131065996531552275
20157964 124 18413103953513458997
20369508 70 18262233305545719586
20645477 56 18259705614349386699
20645477 70 18272374139674215718
20832881 197 18045221531382115435
21033648 29 17676479519898516765
21041028 32 18198338455740989288
21065198 57 18408887313309280099
21065201 7 17022905623223802187
21452121 103 18410004442755780512
21618674 25 18337106877415456049
22289505 5 18338795594253222052
22854114 111 18412824698665503694
22854114 59 18409449197889103493
22892500 29 18410293584169954230
23557571 272 17749967672810582843
23559900 14 18339078190100599131
25 1 18339921610487989836
3060560 45 18060144202484987142
3286 77 18262520277805944302
3545911 37 18410298033771721563
474 4 18341893034493876424
49207404 50 18189343531259830162
495365 180 18271517667429013458
5104073 3 18333734594228970201
5281201 14 18339362963791047591
633830 44 18336537232193511199
69090 78 18407758132153301627
7364860 26 18412545397148109518
77492 1 17275385395603764798
77779 3 18411700967996804791
7808743 9 17688311609370285356
8272917 22 18272093772788290454
9709674 26 18335144202263823835
9999458 23 18409168822804056566

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
9.83
2.6
0.85
9.65
1.11
0.01
3.37
-0.36
-3.67
-0.14
0.42
-0.03
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.769

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$