56951843
  -OEChem-05082404223D

 47 50  0     0  0  0  0  0  0999 V2000
   -0.8581    1.9444    0.4354 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    2.2952   -1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    2.1507    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    3.0202   -0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -2.2810    1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    2.6016   -2.1209 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6377    0.4983   -2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    0.5471   -0.2951 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -1.8626    0.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.4613   -1.6234 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1119    0.2505   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -0.9093    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    0.9356   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -0.2610    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    1.2512   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -1.2316    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    1.4397    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.8436   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312   -0.5491    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    1.2529   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030   -2.5869    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8518    1.5516   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    0.3574    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    1.2276    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486    0.8539    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009    0.8284    2.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.6416    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -3.0219    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -2.8747   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -3.7447    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -3.5975   -1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -4.0325   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.2644   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -2.2592    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.7811   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -1.4729    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    1.3601    2.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    2.2557   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    0.1315    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4812    0.7037   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    0.6619    3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1402    0.3304    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -2.8012    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -2.5557   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -4.0824    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769   -3.8231   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -4.5952   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 34  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  2  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 29 31  2  0  0  0  0
 29 44  1  0  0  0  0
 30 32  2  0  0  0  0
 30 45  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
56951843

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
75
48
25
91
68
85
90
76
94
21
59
41
33
40
82
73
57
70
77
13
43
80
84
31
53
87
54
12
97
42
58
19
14
62
52
50
63
45
26
51
95
39
7
35
34
74
88
49
18
11
55
37
98
64
78
81
8
27
66
15
71
47
2
83
20
44
92
38
65
3
79
24
69
28
29
5
17
4
96
23
56
10
6
72
93
89
9
46
32
67
60
22
86
36
30
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.45
10 0.91
11 0.21
12 0.11
13 0.09
14 0.09
15 0.47
16 0.47
17 -0.01
18 -0.15
19 -0.15
2 -0.57
20 0.13
21 0.1
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 0.42
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.52
7 -0.52
8 -0.75
9 -0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
6 11 12 13 14 15 16 rings
6 13 14 18 19 22 23 rings
6 17 20 24 25 26 27 rings
6 21 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
22

> <PUBCHEM_CONFORMER_ID>
0365042300000001

> <PUBCHEM_MMFF94_ENERGY>
109.0842

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.178

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18129956559746493998
10675989 125 17034989024122536061
1100329 8 18339087106574096488
11115154 58 17482249914784664135
11578080 2 17701812405124839600
12156800 1 17835843963504504215
12293681 4 17631748135426764072
12422481 6 18050043070838964411
12597179 24 17845948359241438446
13140716 1 18265901435460630504
13583140 156 17240760653505867056
13911987 19 18339918230164605549
140371 6 17324928552544522536
14068700 675 17844523521484978823
144659 39 18410863169927085990
14840074 17 18335992994758892865
15297060 5 17846226544120362483
17138139 8 17770177762039678839
17492 54 18264187219739605967
20587220 17 12979170030249839079
21033648 144 18342167925792754628
21033648 29 18335968801572715720
21133410 90 17273706558135364291
21236236 1 18339927137799981842
23419403 2 14275150370691682559
25147074 1 18188488090756584936
469060 322 17459465731273840159
5080951 261 18199166538700017636
5171179 24 17627507473628611304
59755656 520 18342748411827782028
6287921 2 17770511828690747259
6438718 38 18271813483185993838
6669772 16 18339651036244518918
7237137 82 18267309927035362484
7471813 234 17838332235579949774

> <PUBCHEM_SHAPE_MULTIPOLES>
612.24
10.79
4.51
1.8
11
4.86
0.2
-5.11
-1.55
-3.91
1.4
-2.13
-0.35
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.882

> <PUBCHEM_SHAPE_VOLUME>
328.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$