6224065
  -OEChem-04242420223D

 60 63  0     0  0  0  0  0  0999 V2000
   -4.9661    1.3939    1.4594 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9252    2.1024    0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -0.4684   -1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -1.4419   -0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -2.6418   -1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -2.9108    1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -2.8017    0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    0.5170    0.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    0.2341   -0.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319   -0.0999    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.9051    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922    0.7999    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7306    2.7228    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -0.2438   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    0.4737   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.3707    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    0.1476    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    0.1215   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.2823   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    0.3320   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    0.5938    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -1.1195    2.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.3740   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.1720   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    1.2132   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    1.0113   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4572    1.2639    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2309    0.6117   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7350    1.7071    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3242    0.3966   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -2.3521    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7995    1.4819    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5990    0.8353   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -3.3271   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117   -0.2296    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390   -1.0879    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224    1.8660    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    2.3735    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1732    0.8872   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0345    0.3883    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717    3.7243    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.8354   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    1.2951   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    0.8371    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    1.0145    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    0.0881    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665    0.4852   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.0833    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -1.2387    3.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -2.0290   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    2.2277   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    1.8888   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989    2.2126    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788   -0.1073   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7968    1.8170    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4389    0.6688   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820   -2.7251    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -3.5767    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -4.2562   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674   -3.7142    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  1  0  0  0  0
  5 34  1  0  0  0  0
  6 31  1  0  0  0  0
  6 60  1  0  0  0  0
  7 31  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 20 47  1  0  0  0  0
 22 31  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
 29 53  1  0  0  0  0
 30 33  1  0  0  0  0
 30 54  1  0  0  0  0
 32 33  2  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6224065

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.08
10 0.3
11 0.3
12 0.28
13 0.28
14 0.57
15 0.34
16 -0.09
17 0.14
18 0.03
19 0.08
2 -0.56
20 -0.18
21 0.33
22 0.06
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 0.04
28 0.23
29 -0.15
3 -0.36
30 -0.15
31 0.66
32 -0.15
33 -0.15
34 0.28
4 -0.57
47 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.65
60 0.5
7 -0.57
8 -0.66
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 6 7 31 anion
5 1 9 21 27 28 rings
6 18 19 23 24 25 26 rings
6 2 8 10 11 12 13 rings
6 27 28 29 30 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005EF8C100000004

> <PUBCHEM_MMFF94_ENERGY>
100.1688

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.053

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334574646919551332
10076449 9 11672061952124832509
10670039 82 12751250190199489890
10674148 151 13984664763264252252
10930396 42 17822282509424941452
11135609 187 18339080390030696179
11315181 36 17132116828325825037
12592606 108 11674885498122630941
12838862 33 17894904127437007565
13383665 225 14045482024234839257
13811026 1 18408888463906763323
150020 25 14045736036700132572
15198563 99 11959464400669939762
15461852 350 17132112480705865013
1577012 14 14476696182233468762
15840311 113 18272654524525506660
15849732 13 15213306318050255535
17899979 19 17561365101439557040
18603816 31 14273742901250582641
19301679 30 14274002279274149424
19315958 150 17822010896162114946
2026 5 8718287732155121688
21057603 130 13406797749142938584
21403212 168 17168143421382708867
21792961 116 11600014254161404348
22224240 67 18411135831746748606
23576562 1 12390924861909770257
24180151 214 16271933692200545959
24771293 8 17988649575280019365
249057 3 17603589642233160492
4173938 306 18114172025855709149
4258327 124 17417812893645279692
4366758 6 18334857212343344467
439807 62 7997971280661288824
4403749 210 18268149945413769346
54039377 194 10809340032010327848
57527293 21 16806172197870605214
5758199 1 18273214192353643956
6009941 240 18261394490111265352
6669772 16 18040716918791647411
9953998 17 17894628197574487760

> <PUBCHEM_SHAPE_MULTIPOLES>
658.38
28.23
2.72
1.65
17.88
1.96
-0.47
-22.26
-2.87
2.25
-0.86
-1.54
0.46
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1398.562

> <PUBCHEM_SHAPE_VOLUME>
367.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$