453338
  -OEChem-03252319493D

 35 38  0     0  0  0  0  0  0999 V2000
    0.5503    2.9705   -1.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    1.5663   -1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -1.0110   -0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    1.5174   -0.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -1.9903    0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -0.5955    0.6565 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -2.3980   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -3.1316   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -2.7045   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -0.8767    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.0967    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    0.3242    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    1.2758   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.3521    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    1.9460   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    2.1203    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -0.7776    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.9224    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    1.5863    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.2413    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6042    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -2.9616    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -2.6145   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -4.1862   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -3.4737   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -1.9206   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    2.1949   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    3.1982    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -0.7793    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -2.8496    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    1.5753    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    2.5240    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -0.2370    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    2.2479    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    1.5712   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  1  0  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  2  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
453338

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.41
11 0.41
12 0.12
13 0.09
14 -0.14
15 0.54
16 -0.15
17 -0.15
18 0.16
19 0.42
2 -0.68
20 0.16
21 -0.15
22 0.1
23 0.1
24 0.1
25 0.1
26 0.1
27 0.37
28 0.15
29 0.15
3 -0.37
30 0.15
33 0.15
34 0.15
35 0.4
4 -0.55
5 -0.62
6 -0.62
7 0.07
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 4 donor
1 6 acceptor
3 3 5 10 cation
6 5 10 12 14 17 18 rings
6 6 11 13 16 20 21 rings
7 3 4 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0006EADA00000002

> <PUBCHEM_MMFF94_ENERGY>
94.4259

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18335983043477702801
1100329 8 16318362443219653746
11370993 70 18343012319971774353
11680986 33 18339372868138749155
12011746 2 18337952277614426508
12251169 10 18188772889035838521
12382932 28 18408322189764855705
12633257 1 18189323581310878954
13140716 1 18409162225417772256
13380535 76 18410567379734401593
13544592 271 18410287017222786019
14178342 30 18339375127307351985
14790565 3 17899985125636956108
15309172 13 18272088361319219602
15375358 24 18336539435121532121
1601671 61 18408895048714373692
16945 1 18271535199343071241
20261772 1 17980488076502155634
20905425 154 18190738631533306146
21033648 29 17987507281514319640
21141583 151 17259631339561107239
21524375 3 18198346362591314634
21731228 192 18199470046416085490
22112679 90 16974214064172804310
22182313 1 18262246530129318787
23184049 59 18338795744824776282
2334 1 18265898145035373744
23419403 2 17976246942331246204
23463225 33 18188773997090135808
23559900 14 18263933133669420262
2748010 2 18263938661023005811
352729 6 17979366578968433099
495365 180 18058994121300130057
633830 44 17131291145514621920
6992083 37 18050554442344841630
7364860 26 18200602392884235770
7471813 234 16114286058939196638
81228 2 16975915554100948850
84936 31 17274262730050149534
90316 7 17822276977406746400
90525 40 18123194768480984470
9709674 26 18411139104601641507
9862522 239 18267291200402828248
9925002 15 17406548590075919598

> <PUBCHEM_SHAPE_MULTIPOLES>
400.51
6.31
3.53
1.16
2.07
1.44
-0.2
-2.54
1.82
-1.02
-1.55
-0.06
0.25
1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.004

> <PUBCHEM_SHAPE_VOLUME>
211.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$