104858
  -OEChem-06042102383D

 38 37  0     1  0  0  0  0  0999 V2000
    1.6933    2.0753    0.2889 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.5497   -2.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -1.6407    0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233    0.1360    2.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    1.3481    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    0.3504    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   -1.2541    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    4.4161    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.4816   -0.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648   -0.9542   -0.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -1.1926   -0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926    3.4466   -0.6520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.7241   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -0.3847   -0.9248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5978   -0.6405   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -0.8824    0.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4113   -0.5566   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    1.0648   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -1.1482   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    0.3162    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -1.8376   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166   -0.9064    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -1.5715   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509    0.1799   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -0.9080   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -1.5235    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    0.2497    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -1.7950    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -0.4705    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    1.0913   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    1.5291   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529   -1.1418    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151   -1.7447   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.7771   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -2.1997   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620   -2.6760    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058    0.9190    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    0.9362    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 38  1  0  0  0  0
  7 22  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104858

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
57
42
56
20
21
49
22
34
17
27
50
44
11
8
38
48
15
30
25
47
36
29
14
43
24
55
2
45
13
54
18
9
31
33
32
3
12
52
51
23
41
35
28
37
39
19
40
5
10
4
46
53
26
16
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.04
10 -0.99
11 -0.73
12 -0.03
14 0.36
15 0.06
16 0.33
17 0.57
18 0.23
19 0.57
2 -0.57
20 0.66
21 0.36
22 0.66
29 0.37
3 -0.57
32 0.36
33 0.36
34 0.37
37 0.5
38 0.5
4 -0.65
5 -0.57
6 -0.65
7 -0.57
8 -0.16
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 4 5 20 anion
3 6 7 22 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0001999A00000001

> <PUBCHEM_MMFF94_ENERGY>
28.2079

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18335419046364358957
11405975 8 18336552728235451219
11545043 162 17312817174192367709
12236239 1 18060699476862338335
12403259 118 18131357401873383093
12507557 5 18272374140401858473
12596602 18 18131068212698202451
12616971 3 18272103703575338785
13257819 101 14045737097862945216
13590594 115 18337395945831756936
13899415 154 18408610275487376180
14466204 15 18265897956373395425
14528608 73 9079111155041119742
14739800 52 17416397886325539809
14849402 71 18263649622514402764
15048467 5 17060330830322979394
15238133 3 18339373984524349701
15527383 91 18333449854438739109
1813 80 18341621369517784878
18785283 64 18115871978523191108
20281389 69 16415473844200243074
21033648 29 17559935654850268947
21041028 32 18410006616109836004
21304253 13 18342734114193273344
21521721 280 17748835128969030458
23559900 14 16081376297308906735
23622692 88 18131347522694404190
25147074 1 17916011554986862231
33382 64 16371004049670979506
5104073 3 18264219165627186995
59755656 215 9727640530979611682
67856867 119 18272086162517678897
7495541 125 16370731434895354182

> <PUBCHEM_SHAPE_MULTIPOLES>
395.59
14.81
2.84
1.44
9.89
4.83
-0.11
-4.71
-6.34
-4.11
0.11
0.9
-0.11
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.268

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
