24825428
  -OEChem-05042408363D

 60 63  0     1  0  0  0  0  0999 V2000
   -1.7941    0.9213    0.8829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    1.0246    0.0542 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0964    2.3790    0.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9687    1.0294   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    2.8886   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    2.0790    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    0.0145    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    1.7570   -2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    0.5947    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -0.0309    1.6977 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2987   -1.4161    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.4825    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.6309    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    0.2222    3.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    0.1786   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -2.2659    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872   -1.9266   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    1.5374    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -0.5685   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.6755   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -3.6261    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -3.2868   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -4.1365   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694    1.2442    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -0.8616   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    0.4149   -2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942    0.0448   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    3.1333    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    0.0405   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    1.6165   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    3.2135   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    3.7545   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    2.6468    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    2.3473    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    1.0980   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    2.1301   -3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    1.4459    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -1.1185    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    1.5594    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    0.0010    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.2817    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.1103    3.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.3330    3.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -0.9018   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    0.6614   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -1.8836    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.2824   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    2.4761    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -1.2987   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    0.1767   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    1.7513   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -4.2878    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -3.6846   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496   -5.1956   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830    1.9500    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -1.7964   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904   -0.6557   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    0.9297   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180    0.7763   -2.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5831   -0.1835   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 17 22  2  0  0  0  0
 17 47  1  0  0  0  0
 18 24  1  0  0  0  0
 18 48  1  0  0  0  0
 19 25  2  0  0  0  0
 19 49  1  0  0  0  0
 20 26  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  2  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24825428

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
24
111
78
41
86
91
116
104
60
127
84
52
39
54
96
34
51
50
97
67
94
126
5
72
19
53
122
68
36
103
55
48
42
4
80
107
49
57
21
119
101
65
17
90
124
71
22
2
114
93
129
118
14
27
109
125
37
43
40
113
123
25
45
85
115
128
18
102
35
63
108
12
20
62
11
110
77
66
15
64
3
120
99
73
6
121
74
16
130
69
98
30
117
82
38
76
44
23
56
88
47
89
92
33
87
81
32
95
13
28
105
26
112
75
79
70
31
83
100
8
59
29
61
58
7
9
46
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.87
10 0.14
11 0.03
13 0.1
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.51
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
27 -0.15
37 0.4
46 0.15
47 0.15
48 0.15
49 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 0.14
60 0.15
7 -0.17
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 cation
1 1 donor
1 14 hydrophobe
1 26 hydrophobe
4 10 12 15 20 hydrophobe
5 2 3 4 5 8 rings
5 2 3 6 7 9 rings
6 11 16 17 21 22 23 rings
6 13 18 19 24 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017ACE5400000001

> <PUBCHEM_MMFF94_ENERGY>
88.6172

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.163

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17896048667634394089
11578080 2 17902232213428094669
12011746 2 18412545426737984028
12035758 1 18269840963884267770
12422481 6 17979884186899506851
13583140 156 15624800876464213704
14178342 30 18341040862043869363
144659 39 17169294661269589235
14790565 3 18409167731297372196
14840074 17 17894635854826067141
14863182 85 18413109455271729935
15420108 30 18056732422178028123
15840311 113 14346352330377947765
1601671 61 18407754837443510433
17492 54 18186811296078366788
18681886 176 18337672035119743553
20028762 73 17985532584643678607
20600515 1 16878230745048445613
20691752 17 17897170117801780355
20771845 171 17895193272920042247
20832881 197 17274826809795786146
21330990 113 18341607088334832660
22956985 138 17903060149594181651
23559900 14 18059291075334018985
3052486 1 18263360446328852046
345986 75 12103014336451811964
34934 24 17968656146350838952
465052 167 18040146314846957721
563151 40 17769969816412744048
58260988 647 16630262345775300358
59755656 215 18201999911376832357
633830 44 17774706632616593969
81228 2 17834073762510463290

> <PUBCHEM_SHAPE_MULTIPOLES>
550.67
9.32
3.71
2.09
2.87
4.22
0.39
-3.62
-2.88
0.31
-0.64
-2.92
-0.39
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1181.365

> <PUBCHEM_SHAPE_VOLUME>
306.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$