60184098
  -OEChem-04262401023D

 60 65  0     1  0  0  0  0  0999 V2000
   -4.6547    1.2393    2.3731 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    2.3892    2.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -1.3765   -2.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -5.5066    0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    1.7401    0.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    1.3810   -0.7522 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3331   -2.2672   -0.5530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106    2.0324   -0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    1.0210   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    1.5800    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.3746   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    1.8260   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -0.5011   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -0.0439   -1.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2914   -0.9079   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    2.1587   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    2.1135    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -1.6334   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    2.7718    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    3.2661   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -2.7363   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923    3.3281   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    1.6979    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -0.1849   -2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -1.8607    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -4.0477    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293    1.6993    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -3.1676    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -4.2434    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409    1.5042    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779    1.9197    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -6.5661    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    0.8852    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.5351    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    2.2249   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    0.5526   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    2.8990   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.7400   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -0.4033   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    1.1642   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683    2.0584    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996    3.5522    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    4.1862   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    2.9697   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -2.8456   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    2.6481   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371    4.3237   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    2.7147    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    1.0220    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.2189   -3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    0.6413   -2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -1.0403    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -4.8414   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -3.3361    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -1.4493   -3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1141    1.3482    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347    2.1559   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -6.4716    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -6.6555   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -7.4981    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 17  2  0  0  0  0
  3 24  1  0  0  0  0
  3 55  1  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 45  1  0  0  0  0
  8 27  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 26 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60184098

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
15
26
5
28
17
16
6
11
21
19
20
25
27
29
31
13
9
4
12
24
14
3
22
23
30
2
7
8
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.22
11 0.22
12 0.27
13 -0.16
14 0.45
15 -0.33
16 0.05
17 0.58
2 -0.57
21 -0.15
23 0.45
24 0.28
25 -0.15
26 -0.15
27 0.2
28 -0.15
29 0.08
3 -0.68
30 -0.11
31 0.08
32 0.28
4 -0.36
45 0.27
5 -0.51
52 0.15
53 0.15
54 0.15
55 0.4
56 0.15
57 0.15
6 -0.81
7 0.03
8 -0.57
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 cation
1 7 cation
1 7 donor
1 8 acceptor
4 16 19 20 22 rings
4 5 9 10 11 rings
5 1 8 27 30 31 rings
5 7 13 15 18 21 rings
6 18 21 25 26 28 29 rings
6 6 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0396562200000001

> <PUBCHEM_MMFF94_ENERGY>
80.7256

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.228

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18270410506696793452
1100329 8 18340768144384532610
11297750 10 17464541901866510581
11445158 3 18053091835929715037
12788726 201 17543084823010568948
13140716 1 18410571777675794378
133893 2 18192685904879740151
13540713 5 18130206187302769359
14363568 33 18192999205875551606
14400156 96 18336554807628103949
14790565 3 18337676416002235676
14955137 171 17909836427060504127
15219462 58 17831341287284910001
15230672 131 18335709377969991316
15927050 60 18341336664272506383
16090146 7 18118961636040051205
16114785 44 17982175822381491569
17913733 40 18409176506210704033
18785283 64 18263082128400465280
19319366 153 18341899571249718240
19611394 137 17898017824219555890
20505436 4 18131638889534717813
21120745 212 17038686114489980332
21756936 100 18271248347052033813
21796203 349 17764896618286063555
23559900 14 17533798013649784213
23845131 108 18336270119339895571
249999 5 18338805498489913617
25147074 1 18130492073026179053
283562 15 17982433087202586807
3178227 256 18337681793722770682
3380486 145 17546978872258123910
3411729 13 18340215093982711905
38570 142 18129959930409467541
4403749 210 18191592067189294033
5252454 2 18273208699318059409
563151 40 18270130126588349373
57527295 17 17703790388041840444
59755656 520 18340209695024289068
6034566 193 18188207735759452444
6679774 75 18187640285524480322
6691757 9 18121757664804850512
6703917 75 18194424383024279833

> <PUBCHEM_SHAPE_MULTIPOLES>
624.86
11.39
7.22
1.82
5.03
15.33
-0.48
-17.54
3.08
-9.31
1.88
2.03
-0.55
-2.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1356.881

> <PUBCHEM_SHAPE_VOLUME>
348.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$