67859659
  -OEChem-04262409483D

 43 45  0     1  0  0  0  0  0999 V2000
    2.0388    0.7702    2.2369 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781   -1.3155    0.8372 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -2.6910   -0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -0.4571   -2.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -0.7801    1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493   -0.5990   -0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435   -0.4687    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -1.7321   -0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -0.2147   -0.6313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673    1.0270   -0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101    3.3478   -0.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    2.5257   -0.5859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    0.0490    0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1994   -1.4111    0.6054 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5050   -1.7218   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    0.2694   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    2.0150    1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215    1.4539    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.3831    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448   -0.3097   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    2.3300    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -1.8392   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658   -1.4304   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742    2.5509   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -2.1684    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685   -0.0492   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368    2.2321   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.7133   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -1.9157    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -2.2354   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    2.4612    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116    2.8031    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    2.8103    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -2.9310   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -1.4169   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369    3.2092   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    2.1448   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734   -0.8403   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386   -3.1359    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938    4.2596   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5225    3.2890   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    3.4722   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    1.8170   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 30  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 27  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 27  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67859659

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.45
10 -0.58
11 -0.85
12 -0.85
13 0.44
14 0.28
15 0.58
16 0.12
17 0.37
18 -0.14
19 0.57
2 -0.08
20 0.71
21 -0.15
22 0.24
23 0.05
24 -0.3
25 -0.11
26 0.5
27 0.55
3 -0.57
30 0.37
33 0.15
36 0.15
37 0.15
38 0.5
39 0.15
4 -0.65
40 0.4
41 0.4
42 0.4
43 0.4
5 -0.57
6 -0.57
7 -0.39
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_CONFORMER_ID>
040B74CB00000001

> <PUBCHEM_MMFF94_ENERGY>
79.3105

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.34

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18261108565211046541
10763959 59 18411140259678883800
11497681 19 17487612168853524711
11595378 159 16805873001405124085
11991303 11 17131541852057950391
12403259 415 18413108368634474211
12596602 18 17095514128474562137
12730499 353 18339931505803256306
13944108 23 17766839425573533713
14251751 18 9943806703312696353
14347329 18 18412256212700010321
14400156 266 18126855902928567122
14931854 50 17845389872297035708
14933364 13 18410296938565889907
15183329 4 17060066976905675907
15188451 53 10591754377655435457
15475509 35 11023011387091794460
17844677 252 18410579525991793323
18608769 82 18266182910601177011
19377110 9 15285630010570219428
20058555 10 18409166623601900965
20281389 69 18333731316931669171
20691028 202 18190457169885122525
21033648 29 18342165700692947979
21279426 13 18272374161238423792
21424621 283 18113619027673588112
21859007 373 18270948082036261920
221357 26 17846785130397190072
22289505 5 18201999911070948474
22393880 68 18130781291470734543
23559900 14 17418091052812597754
23569914 152 17268076739976583327
23569914 2 17762568015925752021
2747138 104 18043258032081611331
2838139 119 18411411809070472231
29717793 49 16773529823439756422
3882209 13 17265542348733288654
4098825 35 18407760326438212202
44249763 50 17987501779549929555
5104073 3 17894624830009158267

> <PUBCHEM_SHAPE_MULTIPOLES>
509.98
18.74
3.22
1.37
11.66
1.92
-0.33
10.45
4.33
2.46
0.61
-1.21
0.24
2.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1062.891

> <PUBCHEM_SHAPE_VOLUME>
291.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$