67229062
  -OEChem-05092406473D

 38 40  0     0  0  0  0  0  0999 V2000
    0.6815    1.8511   -0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    0.5388   -0.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -1.4758    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    3.7205    1.8082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    1.5809   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.7000   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    2.3404   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.7888   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -1.6707    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.3589   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    3.0238    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.9754   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -0.2097    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -2.8966    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -2.1996   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -3.1606    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    0.0478   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -0.3252    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    0.1897   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289   -0.1834    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    0.0741    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    1.1552   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    2.2983   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    3.0998   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640    1.6716    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    3.7384    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    2.2847    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -0.2667   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -3.6573    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -2.4010   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -4.1140    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012    0.1349   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -0.5223    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    4.4364    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    4.2103    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500    0.3891   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -0.2726    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2643    0.1844    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67229062

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
19
12
17
7
16
15
3
5
10
13
9
4
14
20
11
8
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.36
11 0.27
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.48
20 -0.15
21 -0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
34 0.36
35 0.36
36 0.15
37 0.15
38 0.15
4 -0.99
5 0.3
6 0.12
8 0.63
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 13 17 18 19 20 21 rings
6 2 3 6 8 9 10 rings
6 6 9 12 14 15 16 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>
1

> <PUBCHEM_CONFORMER_ID>
0401D58600000001

> <PUBCHEM_MMFF94_ENERGY>
56.1535

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18266996459374557946
10493431 412 18265900159760469269
10616163 171 18260826020935730546
1100329 8 18410859880357034321
11578080 2 16698407851323670060
11646440 116 18341338885746148315
12107183 9 17754999923157095362
12236239 1 17313094281482977398
12293681 160 18196625473034456981
12390115 104 18269285564340992361
12403814 3 17167857522167904925
12549972 3 17774155691908625842
12553582 1 18116429439049764282
12788726 201 18336557121612188723
13140716 1 18191590971924744787
14178342 30 18410573942597482038
14468879 13 17488740069196417812
15131766 46 15553024757661570832
15475509 84 17685249401109812331
16752209 62 18187909707989124159
16945 1 18334574676562400663
1741750 31 18340483344485573010
17804303 29 18336261370122183071
19591789 44 17688879639752234895
200 152 17168415073674664010
20510252 161 18411132554296298435
20775438 99 16540135674132075759
21033648 29 17632563969007058402
21041028 32 18267872863808456509
21267235 1 18041282187399608802
22182937 141 18271246027827664576
2297311 6 18337680818528220182
2334 1 17685496846343230487
23402539 116 18336252544154586591
23419403 2 17559376162888904881
23557571 272 18413673517626774038
23559900 14 18262510524520524140
23845131 108 18050858711093398529
25147074 1 17894354397772822500
2748010 2 17829602117402851583
283562 15 18409444808564870131
3091708 16 9346363940456628785
312423 11 17821739359697509590
59755656 520 18195534692547555784
633830 44 13686023154764185788
7364860 26 17402057089724700215
81228 2 18334020501147848723
9709674 26 18410572864767010598

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
8.4
3.61
1.26
10.31
1.58
0.22
-1.05
0.61
-6.5
1.54
0.35
0.72
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.286

> <PUBCHEM_SHAPE_VOLUME>
223.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$