70789539
  -OEChem-04262419173D

 49 52  0     0  0  0  0  0  0999 V2000
   -3.1048    0.0754   -2.3412 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -1.4477    2.0153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -0.0329   -3.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   -0.0124   -2.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.3147   -0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    1.5031   -1.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.3780    1.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913    1.9816    1.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806    0.5325    0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -1.1955   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    1.6629   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    1.6632    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -1.7087   -1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -1.6832   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -3.1974    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -2.7096   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -2.6841    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    1.4962    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    1.8241    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    1.8226    2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -4.2681    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -0.2024    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.1753    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -0.0312    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    1.9768    2.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.3104    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862   -0.1246    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.8419   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    0.2422    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596    1.2087   -1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    0.9089   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    1.8683   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -1.3373   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -1.3003   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -3.0995   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -3.0572    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    1.8502   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.8319    3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -5.1394    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -4.6040    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -3.8991    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -0.2209    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    2.1053    3.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671   -2.0436    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -0.6266    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    1.0824   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327    0.0126    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    1.7270   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087    1.1952   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  7 42  1  0  0  0  0
  8 19  2  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789539

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
135
105
106
134
149
22
32
41
100
107
10
90
72
85
53
144
139
108
141
78
88
96
81
19
73
131
46
93
3
28
47
51
74
117
16
84
91
103
83
43
122
17
82
20
136
67
34
116
55
118
57
133
146
119
59
132
124
71
39
50
42
143
24
7
54
77
60
102
130
9
29
70
147
80
40
98
49
121
62
79
45
97
30
69
44
142
87
138
125
8
112
86
68
92
64
11
123
94
25
110
6
56
58
109
36
63
75
26
126
111
127
115
4
148
145
120
48
99
89
2
140
104
76
31
33
113
23
18
52
101
35
61
12
21
137
66
95
65
38
114
27
15
5
37
150
128
14
129
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 1.45
10 -0.01
11 0.2
12 0.09
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.54
19 0.16
2 -0.08
20 -0.15
21 0.14
22 0.17
23 0.05
24 0.44
25 0.16
26 -0.11
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 0.42
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.65
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
6 -0.76
7 -0.49
8 -0.62
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 2 9 22 24 26 rings
6 10 13 14 15 16 17 rings
6 23 27 28 29 30 31 rings
6 8 11 12 19 20 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
8

> <PUBCHEM_CONFORMER_ID>
043829A300000001

> <PUBCHEM_MMFF94_ENERGY>
76.416

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.767

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18271536303519133047
12156800 1 17759572989311457475
12616971 3 17967535662671926768
12788726 201 18271513217705829136
13135754 10 18127715879017302603
13583140 156 16660639605576776016
13911987 19 18261948549298377813
14114206 34 18270099271707273477
14251757 5 18189612920399705378
14840074 17 18260836959906047876
15183329 4 18408318862077960710
15361156 5 17704076222442479032
19958102 18 18409445856974766574
23559900 14 16415184668515885208
3383291 50 17703787050704487167
3411729 13 17556030082939637113
3459 110 12252192891654211670
3459 83 18264485093128715146
3610482 184 18271261464620549780
469060 322 16950850309613171819
484985 159 18338801220982451371
497634 4 18188212112320168182
508706 21 16773789312177978364
59755656 520 18338807723456975032
6034566 193 18260546676193700893
7237137 82 18261953063166327694
7288768 16 18340499863236105843

> <PUBCHEM_SHAPE_MULTIPOLES>
608.13
13.55
3.46
2.56
27.87
3.36
1.16
-6.45
3.46
-4.42
-1.41
-2.45
-0.53
-2.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1305.88

> <PUBCHEM_SHAPE_VOLUME>
336.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$