68550025
  -OEChem-04262411263D

 35 35  0     1  0  0  0  0  0999 V2000
    0.5086   -1.3224   -1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    2.0620   -0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    0.4442    0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -0.6430   -0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    0.3698    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.0630   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -1.1182   -0.5577 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4225    0.9240    1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    1.4955   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -0.2863    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -0.6977   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    0.5019   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.5101    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    0.8892   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -1.1228    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    0.0768    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -1.4132    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    0.3265    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.7430   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -2.0799   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    1.5148    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.1217    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    1.5980    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    2.1419   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603    1.1051   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    2.1573   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    0.4383    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -0.7022   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -1.1022    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    1.1349   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -2.4474    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487   -1.8784   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -1.7651    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    2.4900   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -0.2385    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68550025

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
25
18
14
2
27
4
13
7
23
6
22
20
12
24
5
19
3
11
21
8
9
16
17
10
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.08
17 0.36
2 -0.53
3 -0.53
30 0.15
31 0.15
32 0.4
33 0.15
34 0.45
35 0.45
4 -0.9
5 0.27
6 0.27
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0415FD8900000001

> <PUBCHEM_MMFF94_ENERGY>
36.3383

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 12973873785284181714
11127187 94 10735876175395789857
11132069 177 18409737270215194695
11543360 7 12319448922518334466
12119455 92 17988922262589501662
122479 349 18409444752460945213
12251169 10 17967254208257306022
12507560 40 18188771643474509158
12596602 18 16660651785977803753
12892183 10 17385722495552441184
13214271 11 18272371988391121583
13296909 8 17240478100713924423
13675066 3 18341044190590847634
13897977 58 18041569138374615268
14252887 29 13912320171084473552
14289901 80 18186801413321818834
14341114 176 18040159517708443200
14420673 8 17751635456178630746
15219456 202 18340492157737742407
15309172 13 17775287187682919198
15375462 189 16009021796460864392
1813 80 15068907404424795950
18186145 218 16917068888754750952
19862831 5 14620794898793103266
20361792 2 13984659278247766462
20374829 77 9223228520986920689
20432913 95 13840263684705139344
20645477 56 18343585152655447399
20645477 70 17489033656550758470
20871999 31 11527950041125055731
21065199 12 18187364346221861018
21119208 17 13542467561544136880
212847 35 18130791170412077496
21499 59 16988843882118091454
21503847 285 17894632574178012196
21524375 3 18060136552752515678
21650355 55 17968384566978661403
22079108 93 16701749357861371931
22854114 59 18342461443313677611
22926399 37 16774080670001050251
23402539 116 18333725845507376623
23402655 69 13973974198758459722
23403322 49 8358268037588962648
23557571 272 18410022017877850821
23559900 14 18262237695102386358
27216 239 18342735260474430505
351380 180 18410288116476028729
42 15 17748547043573421266
474 4 16343986931298903658
77779 3 18113620105815854648
90316 7 16805319955551420285

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
9.68
1.56
1.26
4.68
0.33
-0.05
2.49
2.95
-0.77
-0.24
0.41
-0.1
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.152

> <PUBCHEM_SHAPE_VOLUME>
180.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$