60196441
  -OEChem-04242404073D

 73 76  0     1  0  0  0  0  0999 V2000
    5.2875    1.6715    2.7968 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    1.5227    3.2274 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    2.7998    1.6133 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -1.9318   -2.6719 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    0.2356   -2.7654 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888   -0.8945   -1.5838 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    4.0923   -1.4335 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9416    0.1940    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -2.5136   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -2.2684    1.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4157    0.3385   -0.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -1.4323    0.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -1.4835   -0.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -0.4696    0.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5939    0.5984    0.7465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2960    1.7710   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755    1.7476   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0693   -1.3190   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.1135   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    0.8279   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    0.3876   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -2.7025    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -0.9616   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -1.8229   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -2.1332    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -1.6212    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    1.3542   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -3.9218   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -3.2693    2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.3058   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -1.7120   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -0.5478    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    2.0127    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.6206   -1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610   -0.7292   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    0.4352    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    0.3445    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    2.9378    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    1.7530    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    2.5460   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    1.5837    2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648   -0.8257   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    3.2045   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347   -1.1113    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4002    0.8803    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7611    1.6197   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6749    2.7205    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647    2.1376   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3431    2.3610    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642   -0.8007   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1135   -1.6179   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4989    0.9572    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228    1.8842   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6356   -3.0361   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289   -2.8892    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -4.5254    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -3.7273   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -4.5737    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368   -2.5383    3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -3.6229    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -4.1216    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.5209   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -1.0369   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -2.2167   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -2.5392   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -0.4603    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    1.1313   -2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    1.1112   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    3.4622    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    2.0077    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.7054    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    2.3574    2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.7561   -3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 41  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 42  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 15  1  0  0  0  0
  8 52  1  0  0  0  0
  9 18  1  0  0  0  0
  9 54  1  0  0  0  0
 10 25  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 19  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 24 55  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 35  1  0  0  0  0
 31 65  1  0  0  0  0
 32 36  2  0  0  0  0
 32 66  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  2  0  0  0  0
 34 67  1  0  0  0  0
 35 37  2  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 68  1  0  0  0  0
 38 43  2  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 43  1  0  0  0  0
 40 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196441

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.34
10 -0.57
11 -0.84
12 -0.62
13 -0.48
14 0.37
15 0.28
17 0.37
18 0.28
19 0.41
2 -0.34
20 -0.15
22 0.2
23 0.12
24 0.16
25 0.57
26 -0.14
3 -0.34
30 0.3
31 -0.15
32 -0.15
33 -0.14
34 -0.15
35 -0.14
36 -0.14
37 -0.15
38 -0.15
39 0.14
4 -0.34
40 -0.15
41 1.16
42 1.16
43 0.19
5 -0.34
52 0.4
53 0.15
54 0.4
55 0.15
6 -0.34
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.19
73 0.15
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 11 12 19 cation
3 22 28 29 hydrophobe
5 11 14 15 16 17 rings
6 12 19 20 21 23 24 rings
6 26 31 32 35 36 37 rings
6 27 33 34 38 40 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0396865900000001

> <PUBCHEM_MMFF94_ENERGY>
161.1272

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18410575085586485354
10581848 31 18187927227562145525
11513181 2 17982736569713262774
11828532 37 18340215171408388830
12107698 1 17131836422194454688
12128747 34 18201146686117357041
12156800 1 12330450902665738256
1361 2 18187085074284123016
14020679 6 17530685433522733627
14040222 383 17604158112301024899
14068700 675 18413112736104914004
14114211 68 18041294170806666546
14849402 71 18114192930252926885
14955137 171 18060139842992493165
15001296 14 18042405905494564269
15264996 19 17841451245131385528
15324884 4 18124893497610704562
15328829 1 18129081477444928391
15439362 3 17972050385658680260
15840311 113 17988923379882482785
15927050 60 17975986671476193710
15968369 153 17979633769258931475
16090146 7 17846236453216821955
16728300 4 13253128740850028260
17492 54 17603878818571152556
19309040 13 17058351829589107784
19315092 285 15865458446915196594
20587220 17 16988551433874895704
21033648 29 18271234040953431562
23559900 14 18341619221559376597
24771293 8 18337941402493761657
24771750 20 17751664245101140909
3411729 13 18343011216544831585
394071 54 18411414012557383321
4093350 32 17418373601329996309
513532 50 18272370867209783950
5265222 85 17110462225441909188
86090 222 18410851075346562762

> <PUBCHEM_SHAPE_MULTIPOLES>
801.45
17.39
4.02
2.32
30.76
0.31
-0.42
-1.05
1.59
-2.59
-0.05
-4.76
0.67
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1742.23

> <PUBCHEM_SHAPE_VOLUME>
441.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$