54698086
  -OEChem-04262417153D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.3705    2.2995   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -2.3856   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.6545   -0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290   -0.0169    0.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.2425    0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -0.0375   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.7136   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.6166   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    0.1131   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    0.9685   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.0741    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -1.4553   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -0.9391    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    1.7206   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    1.4020   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433   -0.3414    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    1.2125    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    0.8085    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -1.6231    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -0.6681   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028    1.0456   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -1.9874    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -2.6068   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    2.7691   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    2.2308    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568   -0.4681    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    0.4359   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448   -1.2923   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    2.0854    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466    1.1078    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    1.4174    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794    0.4029    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852    1.4811    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960    1.3859   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9813   -1.7040    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -2.2023   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -2.0921    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    2.3973   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  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
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54698086

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 0.05
11 0.1
12 0.62
13 -0.15
14 -0.15
15 -0.15
16 0.27
17 0.27
18 0.37
19 0.37
2 -0.57
22 0.15
23 0.37
24 0.15
25 0.15
3 -0.55
38 0.45
4 -0.81
5 -0.84
6 -0.12
7 0.03
8 0.12
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0342A06600000001

> <PUBCHEM_MMFF94_ENERGY>
67.1193

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410283735846724636
12236239 1 18131912654955162095
12251169 10 18412265051468092909
12390115 104 18129394699849693089
12403814 3 18113615681651679253
13140716 1 18337954622328894923
13221675 6 18335136488201509470
13551218 46 18338796715155614738
13583140 156 16805590469861144741
13675066 3 17967531276877074302
13760787 5 18260545657927593516
13862211 1 18408879629301765671
14251764 18 18412821409121644066
15196674 1 18337105674946068700
15209294 21 17917152702075227377
15238133 3 17346611758740578385
15295992 7 17560796684113482811
15375462 189 18041268903360570514
16945 1 18409157797000287983
17804303 29 18411699902591688460
1813 80 17385446505607664014
18769570 83 16128383631715467811
19141452 34 18342455971356862455
200 152 18131339834897882605
20028762 73 18199471133571261103
20261772 1 18409730668359889394
20510252 161 18271241608364287144
21029758 27 18040720255347830924
21267235 1 18336267843460863378
21501502 16 18266741479059442182
21637258 2 15647052711509826731
22182313 1 18193557757375923303
23184049 59 18409736170555886861
23402539 116 18202274815048285941
23493267 7 17168693147058349453
23559900 14 18341323462507759176
25147074 1 18194405713006549261
26918003 58 17385444336506845249
2748010 2 18193549201795794574
335352 9 18410290302561589887
350125 39 18409167696905959452
3545911 37 18410291424339272956
4340502 62 15051737503727437117
465052 167 18187374241705360539
5104073 3 18339072804701915706
542803 24 17489867146356555840
69090 78 18342451551819528174
7495541 125 14345801573731008812
8809292 202 18260265282710709426

> <PUBCHEM_SHAPE_MULTIPOLES>
364.33
10.6
1.98
0.84
1.85
0.17
-0.14
0.62
-3.12
0.1
0.14
-0.61
-0.17
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.918

> <PUBCHEM_SHAPE_VOLUME>
206.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$