5321103
  -OEChem-03242316243D

 38 40  0     1  0  0  0  0  0999 V2000
   -4.4204   -1.6205   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -0.7033    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -0.3697    0.0704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9030    0.5343    1.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0876   -0.3066   -0.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9062    0.9136   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    0.2676   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    1.7205    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -1.8478    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.1066    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -1.4068   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    0.8494   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    1.2619    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255    0.5244    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    0.9167    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -0.8404   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.9344    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    0.6703    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    1.4865   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337   -0.4621   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    1.0163   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    2.4801    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    2.1814    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.7754    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -1.9921    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -1.6953    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -0.7877    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    0.7224    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -1.9538   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -2.1608   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -1.0011   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    1.7790   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    0.3016   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    2.2576    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341    0.8976    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    1.9283    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114    0.2320    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -1.1645   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 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 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5321103

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
12 0.14
13 -0.29
14 -0.12
15 0.14
16 0.5
17 0.1
18 0.1
2 -0.19
3 -0.19
34 0.15
38 0.06
4 -0.19
5 0.09
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 15 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051318F00000006

> <PUBCHEM_MMFF94_ENERGY>
66.0349

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18040436620081405617
11132069 177 18343017796461186725
12932764 1 18334573512631382221
13224815 77 18343579664061620693
13296908 3 16702302347626916989
13693222 15 18186519878336826513
13705890 14 14562535063250382680
14289901 80 18040432170606186453
15309172 13 14189576338833050069
15375462 189 18334014978083566057
16945 1 18040985203838668092
18186145 218 18343581828530166789
19050596 39 18408039606939627737
200 152 17676480649126307357
20261772 1 17773878786703440567
20279233 1 15841549661290608645
20281475 54 18260827094734836299
20559304 39 18260828155470673000
20645477 70 15864069840854051576
21503847 285 17775292650781333536
21730867 7 17917714556516348574
2255824 54 18113341941990189836
22854114 111 18334010609764391008
23402539 116 18334008380655148605
23402655 69 18041278772937109693
23559900 14 17916873404630936143
3060560 45 18060422382925960212
5104073 3 18272088314148504515
581208 293 17676483947534538178
81228 2 16197016388655894519

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.22
1.64
1.27
10.08
0.31
0.02
-0.01
0.92
0.05
0.17
-0.78
0.29
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.4

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$