24273749
  -OEChem-05221323083D

 45 48  0     1  0  0  0  0  0999 V2000
    0.4597   -0.0407    2.0853 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.4033    1.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -1.3324   -1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -0.4551    0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -0.7793   -0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    1.5456   -1.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0945    2.0461   -0.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7867    0.5848   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    1.8477   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    2.9238    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    3.0392   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.8988    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -0.3438   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.1057    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -0.3923    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -1.1659   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -1.2858    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -1.2631    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.9906    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -2.0367   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -2.0854   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -2.0842    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    0.2874    2.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -1.2156   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    1.5500   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296    2.3709   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    2.0991   -2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    0.9826   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    2.6942    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    3.9533    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    3.9661   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    3.1234   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    2.0229    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    3.7494    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -1.1439   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -1.3562    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -1.2757    2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -2.6779   -2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -2.7643   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -2.6192   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -2.8463    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.9910    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345   -0.7115    2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435    0.5859    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657   -0.7482   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 45  1  0  0  0  0
  4 24  2  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24273749

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.09
13 -0.03
14 0.29
15 0.08
16 -0.15
17 0.05
18 -0.15
19 -0.11
2 -0.36
20 -0.15
21 -0.15
22 0.24
23 0.28
24 0.66
25 0.1
26 0.1
3 -0.65
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
45 0.5
5 -0.57
6 -0.19
7 -0.19
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 24 anion
5 1 5 14 17 19 rings
6 13 15 16 18 20 21 rings
7 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0172635500000003

> <PUBCHEM_MMFF94_ENERGY>
59.8507

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15982034132700399670
11135609 187 17972601258443691780
11578080 2 18127667483547831481
12553582 1 18335129878247308891
12633257 1 15984824895587504155
12714826 92 18057873659149022498
12788726 201 17680409066707426565
13009979 54 18059302070930026235
13149001 5 17750237074370681722
133893 2 18042680787796280021
13681431 1 18188194507265065349
13911987 19 17386019377083835798
14251757 17 15936412251669926142
14787075 74 18186803612793272040
14955137 171 18268172922950479707
15849732 13 18342183211680821465
16945 1 17970350527654304477
17357779 13 18187910798841894860
17492 54 18041563662892706438
1813 80 18410863143967358894
21304303 282 16084991310862445772
21330990 113 17559967532045110270
22112679 90 18272379701962585021
23402539 116 18187922838115617866
23419403 2 14282378418208636248
23557571 272 18340202969701193174
23559900 14 18199169850104491479
23598288 3 17899974932876851939
23622692 88 18342465807638624153
3633792 109 18199729480269440871
404807 78 15593806949464818719
6287921 2 17915726760343361776
70251023 43 18261381291634929951
81228 2 17830983898507592585

> <PUBCHEM_SHAPE_MULTIPOLES>
475.17
7.75
3.15
2.1
3.46
2.38
0.52
-6.84
0.1
1.25
-0.88
-1.08
-0.06
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1018.011

> <PUBCHEM_SHAPE_VOLUME>
265.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$