60621768
  -OEChem-04252404563D

 62 66  0     1  0  0  0  0  0999 V2000
   -3.2503   -3.1716   -1.3265 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -1.5307    2.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -3.3836    1.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    2.3268   -1.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    1.8182   -0.3085 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8182    1.9641    0.6497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -0.8529   -0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    0.3168   -2.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8249    0.5384   -2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.4974   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    1.8755   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415    2.0034   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    1.9954    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -1.0659   -2.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    2.2939    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    1.8690    2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    2.9947   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    2.1452    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.2709   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    2.8462    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    3.1388    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483    1.6696   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741    0.3997   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -0.8496   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -2.4061    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -2.0256   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -2.0981    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -3.1561    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -1.6977    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -3.4871   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -2.0165   -1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -3.8721   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -2.3505    2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.0656   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    0.5134   -3.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -0.2695   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.3006   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    0.3748   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    1.9760   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207    2.6938   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315    1.2754    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    3.0036    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    2.8607    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    1.1225    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -1.8601   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.1848   -3.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -1.2124   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    1.3247    2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    3.3558   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    1.8080    2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    3.8195   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    3.4704    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    3.9494    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052    1.3453    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279    0.4837   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293    0.3244    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -0.8691    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -4.0505   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -2.2417   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -4.7004   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -2.8207    3.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -1.7070    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 31  1  0  0  0  0
  2 27  1  0  0  0  0
  2 33  1  0  0  0  0
  3 28  1  0  0  0  0
  3 33  1  0  0  0  0
  4 22  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 54  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  2  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 31  2  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60621768

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 0.27
12 0.27
13 0.41
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.14
21 0.44
22 0.57
23 0.24
24 0.05
25 0.05
26 0.33
27 0.08
28 0.08
29 -0.15
3 -0.36
30 -0.15
31 -0.11
32 -0.15
33 0.56
4 -0.57
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
54 0.37
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 acceptor
5 1 7 24 26 31 rings
5 2 3 27 28 33 rings
6 15 16 17 18 19 20 rings
6 25 27 28 29 30 32 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
039D03C800000001

> <PUBCHEM_MMFF94_ENERGY>
63.3951

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.979

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18047488987359488435
11513181 2 16911125822148556527
11578080 2 15721965612232373978
11828532 37 17398098843586512127
12035759 4 18340212864546018842
12156800 1 18130781205982565830
13122387 1 18270382907505753507
13383661 66 17914910961017134551
133893 2 17531527568887117074
13402501 40 18057607778945226469
1361 2 16249113001953802037
13636023 20 17489027192603859710
13642711 20 15962809609955192215
14117953 113 17259335567007669797
14202776 33 15811442477159286818
14251757 17 18131360738250673549
14289585 56 17459192893830024188
14295343 760 17774162272104666774
14931854 50 18411979200046477901
15001296 14 18194132819390385149
15297060 5 17340404826718043835
161222 10 18267049226425690132
17627616 140 18336265652162281791
17909252 39 17560533901103683756
18336668 15 17899963955251641034
20465049 17 18121497131534715307
20642791 178 17979912714600034329
20764821 26 18268410383402871563
24941158 1 15575259992109899314
437795 70 18056488476049972471
463206 1 18194405476704648888
469060 322 17533527713903443929
474144 1 18263358101286920211
513532 50 17629744915050055819
550186 7 16756318351607266720
5895379 119 17983297019283742758
6287921 2 17263844685330028811

> <PUBCHEM_SHAPE_MULTIPOLES>
650.42
9.29
5.76
2.5
0.11
1.46
-0.04
-2.82
7.07
-1.69
-1.74
2.51
0.7
-2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1396.25

> <PUBCHEM_SHAPE_VOLUME>
363.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$