42628521
  -OEChem-04262423263D

 54 56  0     1  0  0  0  0  0999 V2000
   -0.1969    1.6693    2.3874 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -0.8481   -1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    1.8982   -1.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    1.7022   -1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    0.4387    0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.2039    0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3481   -0.0312    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -0.8357    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.0322   -0.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6401    0.9525   -1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    1.9928   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    1.4469   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -1.7096    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    0.0041    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -2.3235    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -2.8598    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -2.3542   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    1.6792    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -3.4267    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -2.9209   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -3.4574   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921    0.7389    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    2.6270    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    0.7466    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.6348   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    1.6946   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    0.7127   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    0.2187   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -0.6784    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    0.8323    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -1.4481    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -1.5519   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    0.6285    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    0.3539   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    1.4707   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    2.8316   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    2.4135    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -1.8716   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -2.2672    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -0.6919    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -0.1380    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -1.3698   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -2.8652    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -1.9364   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -3.8481    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -2.9434   -2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -3.8986   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -0.0023    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    3.3686    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -0.0110    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    3.3756   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5185    0.8651   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2756    0.8361   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -0.2992   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 42  1  0  0  0  0
  3 12  2  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42628521

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
30
144
129
139
65
92
141
28
32
26
1
3
94
62
56
115
64
22
43
88
124
125
18
7
136
77
89
100
138
50
95
98
61
132
19
24
111
17
108
52
90
76
85
107
74
63
91
103
25
126
27
66
29
130
16
83
47
109
39
36
67
49
23
44
37
82
6
38
122
102
145
53
34
73
42
118
51
117
146
33
110
45
10
58
72
9
127
48
69
106
143
8
14
40
142
104
105
140
5
80
101
4
113
46
12
86
68
55
79
13
123
116
128
41
96
133
31
54
75
70
114
57
131
84
71
93
81
20
137
120
119
35
59
11
121
99
134
21
97
78
87
60
112
135

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.33
11 0.06
12 0.57
13 0.14
14 0.23
15 -0.14
16 -0.15
17 -0.15
18 0.1
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 0.28
3 -0.57
4 -0.36
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
6 0.3
7 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
028A75A900000002

> <PUBCHEM_MMFF94_ENERGY>
80.7419

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17833836345181979451
11370993 70 18336539405204584045
11578080 2 17844808294569422616
12293681 25 16915967135222729462
12422481 6 17981082796407988659
12788726 201 18191302891304144306
13149001 5 17916854837382165113
13583140 156 17604164661250041944
14251740 79 18342744013443907590
14251751 93 18335425681287172674
14251757 5 18338518641692730250
14931854 50 18269531941683523335
16752209 62 18269834367062686914
17138139 8 17985514906763087965
17349148 13 17774171089503245784
17357779 13 17770209780688514587
17492 54 18339629071976263519
19958102 18 18271817770138167358
20775438 99 17768777073982601957
21344244 181 17489583455055804719
22907989 373 17987540219723740576
23419403 2 17058086855317157352
23559900 14 18060701711089098280
238 59 18121778331923233979
3052486 1 18121753240539616307
35225 105 18272075132957111477
38695281 34 18192717739156680485
4058900 60 18192148184318686645
4409770 3 18272376394542764155
484989 97 18336824316661722087
550186 7 16371558168976403621
7164475 11 18267306619936846562
7237137 82 18198918079005094236

> <PUBCHEM_SHAPE_MULTIPOLES>
536.91
10.15
4.12
1.83
7.65
3
-0.51
-2.69
5.41
-4.53
0.55
-0.26
-0.37
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1111.173

> <PUBCHEM_SHAPE_VOLUME>
307.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$