132317617
  -OEChem-06192423303D

 26 27  0     0  0  0  0  0  0999 V2000
    4.2119   -1.0226    1.0858 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -1.0253   -1.0826 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    1.2675    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    0.4833   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    1.8268   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -0.8696   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.0829   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    0.9869   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.7342   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -1.4166   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   -0.5965   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    2.1294   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -1.6522   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -0.2152    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    0.0445    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -0.6478    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    0.0560    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    1.5971   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -2.2378   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    3.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -2.6823   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    0.5166    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -1.8595   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -1.7318    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0152   -0.4579    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764    1.1401    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317617

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
11
7
3
9
5
8
10
6
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 -0.15
11 0.12
12 0.14
13 -0.15
14 0.94
15 0.62
16 -0.14
17 -0.3
18 0.15
19 0.15
2 -0.34
20 0.15
21 0.15
23 0.37
24 0.15
25 0.15
26 0.15
3 -0.57
4 0.31
5 -0.71
6 -0.55
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 donor
5 4 5 7 8 12 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
07E301B100000001

> <PUBCHEM_MMFF94_ENERGY>
34.8807

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18411136960916965277
12236239 1 17703791423218343243
12403259 415 18261103085012469189
12592029 89 18408604734225671267
13081056 2 18409448107247219149
13140716 1 18265889336215815954
13533116 47 15698008392441016470
13675066 3 18059852887141698971
13690532 89 18411419496708309049
13862211 1 18410569570036282395
13922767 16 18341610438477824000
14115302 16 17967825971531280022
14911166 2 18410018740712432358
15099037 51 18411422812555170870
15196674 1 18410572890167386445
15536298 74 18342737455060384696
15848700 24 18343303643819911652
16945 1 18410856547261413282
17802600 8 18410289212188762677
17834072 8 18412549807609946462
17862501 102 18342172267655686715
18186145 218 18334285504924823551
200 152 18131350821904260401
20645477 70 18412546526323614406
21267235 1 18411990152255253871
212847 35 18333452066378746316
23402539 116 17775560945278495813
23402655 69 18341888568439921709
23557571 272 13470422057886815395
23558518 356 17612025276025308394
23559900 14 18129660936635553696
2748010 2 18193278726626071470
29717793 49 17846498128267015877
3060560 45 18344148081181810822
335352 9 18410573989451985943
34934 24 18268707389329646564
351380 180 18409445908265927737
4072396 5 18337941312357509858
465052 167 18260270745650751211
495365 180 17560231557049498480
4990 188 18202572769418911495
5104073 3 18339363084424815283
522135 26 18040434404046910276
59755656 215 18334574595443059015
633830 44 18041554862293719823
69090 78 18201154446843230983
9981440 41 17262142035650776777
9999458 23 18113337543748409038

> <PUBCHEM_SHAPE_MULTIPOLES>
314.49
10.17
1.72
0.68
10.2
0.42
0
-0.86
0
-1.09
0
-0.38
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.545

> <PUBCHEM_SHAPE_VOLUME>
174.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
