4121720
  -OEChem-05231302073D

 39 41  0     0  0  0  0  0  0999 V2000
    0.1366    1.5130    0.7486 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    0.1695   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711    2.3981   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -4.5129    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -2.5886   -1.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    1.4864    2.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396    1.2583   -0.8044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8361    3.0922   -0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.0548    0.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -0.3489    1.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    1.8489   -0.5975 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6020   -0.4494    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    0.9467    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -0.1643    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -2.4910    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.0735    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    1.7236    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    1.0864   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.3025   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -3.1627   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.7588    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    1.0176    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    0.7351   -2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    1.3428   -1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    2.0673    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -5.2962   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -2.7232    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -2.9082    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -2.1473    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    2.7981   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671   -0.8217   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    1.4895   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -0.0639   -2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    0.5870   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    1.7632   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    2.7814    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   -5.1591   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -6.3484   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -5.0247   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
4121720

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
50
36
48
47
11
58
39
54
4
28
43
17
42
33
6
34
18
26
61
13
70
62
71
46
52
12
19
57
72
5
23
73
31
56
51
63
69
22
15
3
66
32
37
44
67
65
20
10
8
53
35
14
64
38
2
60
55
7
9
59
68
49
25
30
21
24
27
45
29
16
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.24
10 -0.66
11 0.91
12 0.1
13 0.1
14 0.64
15 0.43
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 -0.36
20 0.66
21 0.77
22 0.09
23 0.28
24 0.28
25 -0.07
26 0.28
29 0.15
3 -0.36
30 0.15
31 0.15
36 0.15
4 -0.43
5 -0.57
6 -0.57
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
5 1 9 12 13 14 rings
6 12 13 16 17 18 19 rings
6 2 3 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
003EE47800000001

> <PUBCHEM_MMFF94_ENERGY>
79.4598

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.971

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408888451117443784
105312 117 18335988665552846950
10721379 63 17912931586741771379
11370993 70 18339374027859008414
11488393 25 18267317438759798307
11640471 11 17386288817498489680
12788726 201 17828195824550695154
12895836 83 18262527012573439084
12895837 130 17680727109526709284
13257819 37 18337121162571920535
13383661 66 16626849638119644255
133893 2 17979651038878609403
14114211 68 18267319655120924857
15131766 46 15070311687042192452
15163728 17 18261405416154787581
15475509 35 12390925970433560165
16752209 62 18264766734685412731
16988056 13 17470716720075434757
1813 80 17044305727273520842
21285901 2 16983485055792167183
21344244 246 18126287437435791670
21756936 100 17169281527724198464
23114952 82 18120372056292676783
23227448 37 18049727622370202708
23366157 5 18046624500019483243
23557571 272 17769092685606969664
23559900 14 18122337987262543715
23598288 3 18043526320970718074
238 59 17775012262731580918
25265897 201 17686950284851046916
3057174 1 18341610395365192839
3298306 158 18342738498584664791
345986 75 12031520830122493852
3472631 163 18041566956879967044
4015057 19 16845022324441077848
458136 41 18269005210535018603
474 4 16081370816830818896
60123966 16 17684064908984791357
6669772 16 17988629801550840226
9999458 23 16805882866802572202

> <PUBCHEM_SHAPE_MULTIPOLES>
482.89
9.77
4.77
1.67
2.91
8.91
0.02
-11.83
-4.74
1.24
-1.67
-2.17
-0.3
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.605

> <PUBCHEM_SHAPE_VOLUME>
271

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$