21180
  -OEChem-04262416183D

 34 35  0     0  0  0  0  0  0999 V2000
   -3.0654   -2.5679    0.5885 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473    2.8127   -0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775   -0.6330    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.1338   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    0.3767   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    0.5863   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    0.0899    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    1.6606    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    2.5045   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -0.7243    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    1.4891    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -0.9111    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    0.1800    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503   -1.9370   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.7985    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -3.2618   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -0.5516   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    0.9355   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -0.4601    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.0515    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    3.2891   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    3.7500   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -1.5706   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    2.3380    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    0.0324    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.8421   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -2.5183    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -2.5300   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -1.2943    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.3875    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    0.1767    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -4.2617   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -3.3439   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -2.6356   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21180

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
18
41
42
8
39
37
7
19
33
32
30
22
34
20
35
23
24
28
38
10
15
13
40
31
25
14
27
2
16
1
36
6
29
11
3
26
17
9
21
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.33
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 0.27
15 0.27
16 0.23
2 0.03
21 0.15
22 0.27
23 0.15
24 0.15
25 0.15
3 -0.81
4 -0.18
5 0.18
7 0.27
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000052BC0000000C

> <PUBCHEM_MMFF94_ENERGY>
30.0079

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18409736119127588246
11132069 177 18338237055299642392
11265709 11 18338515364701079855
11552529 35 17917710227437669210
11769659 78 18265055902133153525
12553582 1 18266753560781950942
13083527 12 17910660287502132220
13140716 1 18339370763631291073
13931106 250 18262786368204422205
15042514 8 18336836307824914035
15099037 8 18267588099008161923
16945 1 18340225024152763525
17804303 29 18340495456504656092
1813 80 17458921361338119134
18186145 218 11314030158468252462
19141452 34 18341897368189653091
20291156 8 18335424611756082354
20361792 2 16950288382014804900
20442098 301 18336826386403273242
20510252 161 18054506902921061384
20621476 51 18339346509851412594
20645477 70 17758106378302378143
20871998 184 18341895134711700852
21452121 199 18194392527267202097
21501502 16 18194414505037076045
21650355 55 18410289181702141512
22959321 94 18260547775778941426
23184049 29 18338523065672159765
232386 152 18334586745283034164
23366157 5 17897734394499766972
23402539 116 18271237236725733949
23559900 14 18340493240855237796
23728640 28 18338800013990886467
257057 1 18267301117804328037
58807428 26 17906749007221027777
5902787 121 18409173237682302764
6338986 31 18125436660163924551
9709674 26 18270118990202686470
9795274 37 17470163025703215626

> <PUBCHEM_SHAPE_MULTIPOLES>
323.16
7.51
3.38
0.96
7.69
0.61
-0.01
5.87
-1.91
-2.49
0.7
0.22
0.34
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.294

> <PUBCHEM_SHAPE_VOLUME>
191.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$