20824
  -OEChem-04182404323D

 44 46  0     1  0  0  0  0  0999 V2000
   -1.1450    1.0758    0.7395 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -2.5628   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579    1.0459   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510   -0.8213    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -1.0990    1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -1.7202   -1.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995   -2.8330    0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -0.8603    0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -1.4812   -0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -0.6068    1.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8666    1.5523    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    0.2621   -0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9599   -1.7810    0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1875   -1.9099   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    2.0233    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    2.6884   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011    0.0773   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.1611    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.8954   -0.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1430    0.5331   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -1.9142   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.5254   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    0.7956    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    2.8356   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    2.1057    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    3.1256   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.7460    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.1914   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -2.6518    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    2.3779    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    1.2243    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    2.8607    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    2.3947   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    2.9943   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    3.5759   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -1.5073   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -1.0243   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5314    0.9427   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    1.3086   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    0.0218    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    3.6299   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    2.3326    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -2.3880   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    4.1458    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20824

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.45
10 0.44
11 0.23
12 0.36
13 0.28
14 0.58
17 0.66
18 0.57
19 0.27
2 -0.57
20 -0.14
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.65
36 0.37
38 0.5
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.5
44 0.15
5 -0.57
6 -0.65
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 19 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 11 15 16 hydrophobe
3 3 4 17 anion
3 6 7 21 anion
6 20 22 23 24 25 26 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000515800000002

> <PUBCHEM_MMFF94_ENERGY>
70.3461

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.332

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17096096791800208121
10498660 4 18199472236770356416
10670039 82 18046359784343122852
11370993 70 18335979856649132716
12160290 23 16300373806198957298
12166972 35 18131071472651817282
12403260 363 18341609253156533979
12788726 201 17131564872702692329
13224815 77 18334019423063565432
13533116 47 18413390947011675981
13583140 156 17895766088655760683
13617811 41 18339629153681668089
14251764 38 18411140238183240656
14466204 15 18191017894728622442
14790565 3 18270689667219258177
15196674 1 18411138013569120113
15238133 3 15068610552895044637
15840311 113 18336553725374849749
17349148 13 17774724143198012766
17492 89 18411421743320083606
17844677 252 18410580565442613227
20715895 44 18334564725239356765
21033648 144 18407755936991938621
21033648 29 17095520656772026509
21033650 10 15768678419789173610
21623110 236 18411425020733110393
21864079 5 18333443248810757779
22149856 69 18269291178754753723
22749437 52 18336549408109797216
23227448 37 18336263552376740495
23559900 14 18341610408613753354
46194498 28 18272380754266658838
469060 322 17830758782112515043
474 4 18114183089965620544
508706 21 17967532324601740221
5104073 3 18408610236299765273
5281201 14 18341619183168356110
59755656 215 18409168831483791788
6328613 192 18042693978580414716
67856867 119 18340196484100174650
9709674 26 18336270136398126738
9981440 41 18047750692194767674

> <PUBCHEM_SHAPE_MULTIPOLES>
493.74
11.46
3.51
1.21
2.84
0.63
-0.12
2.95
1.24
-2.64
0.44
0.09
0.08
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1043.94

> <PUBCHEM_SHAPE_VOLUME>
278.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$