70580232
  -OEChem-04262405213D

 48 49  0     0  0  0  0  0  0999 V2000
    0.4490    2.8697    3.0957 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    2.7058   -2.1627 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    3.7839   -0.3778 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372    1.6166   -0.3596 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.9077    0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    2.9234    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -2.0147   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -2.8089    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283   -1.6256   -1.9810 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.6864   -1.7254    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -1.2304   -0.7931 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4813   -4.1731    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -4.3864    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -5.4861    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -3.0907    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -5.2439    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -3.1862    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -0.4609    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596    1.9043    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   -0.1837   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    0.5832    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -1.8540    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    2.1815   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    2.8737    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4534    1.1374   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    2.7762   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.8454    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    2.8531   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    2.7967    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    2.8047   -1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    2.7219   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.5154    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224   -3.6515   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -5.0300   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -4.8745    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -6.0063    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -6.1444   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -4.7524   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -6.1940    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   -4.6127    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.6073    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -3.8436   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.3693    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645    3.2087   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352    1.3693   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    2.8854   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    2.7738    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    2.7914   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  2  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70580232

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
109
66
73
71
149
115
150
139
104
132
19
105
111
106
65
126
50
151
86
125
89
146
148
14
141
21
140
112
90
61
133
87
103
77
49
35
5
18
4
62
154
78
127
144
12
26
85
45
64
81
20
51
92
147
98
68
80
100
2
117
70
30
10
46
7
121
124
25
145
32
128
110
6
63
13
93
123
143
41
59
91
57
52
84
101
31
36
82
37
33
118
29
60
88
102
99
74
34
22
113
94
134
76
114
16
9
24
48
152
119
107
27
15
130
44
40
8
17
116
72
3
53
120
28
122
69
47
58
83
75
39
137
108
138
131
38
153
142
56
54
23
11
43
135
55
96
67
129
79
136
97
95

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.52
11 0.91
13 0.06
15 0.45
17 0.34
18 0.09
19 0.08
2 -0.34
20 0.13
21 -0.15
22 0.63
23 -0.15
24 0.08
25 -0.15
26 -0.14
27 0.18
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 1.16
4 -0.34
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.43
6 -0.17
7 -0.57
8 -0.57
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 16 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
6 18 19 20 21 23 25 rings
6 24 26 27 28 29 30 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>
3

> <PUBCHEM_CONFORMER_ID>
0434F80800000001

> <PUBCHEM_MMFF94_ENERGY>
77.9831

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 17834110845464390090
1100329 8 18123473770194888129
13402501 40 17910685580728380581
14114211 68 18116453598461779151
14117953 113 17401488147975656636
14251757 5 17615140209799719436
14725015 67 17765153165119476966
15320294 125 17754424041041282624
15876981 60 18049163271967494591
15961568 22 17835240039378929950
16719943 64 18121217851407150712
17627616 140 18408612461261979758
21344244 246 18337660963210577807
21781051 124 17610056042806469947
21796203 349 17473307234058190264
23559900 14 18268694044644562659
3298306 158 18268143352469762367
340366 18 17465093135170325573
373842 8 18338231558301179546
4280585 95 17976251340604850290
45266715 3 17696449047022633724
469060 322 17402347974721367761
5085150 59 18266164218702635360
5265222 85 17975144441137960037
59755656 215 18339357595762740933
6608658 132 17688308984559679150

> <PUBCHEM_SHAPE_MULTIPOLES>
577.82
10.63
8.52
1.48
12.79
3.44
0.57
-15.34
-1.77
8.01
-0.87
-0.36
1.88
-2.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1214.484

> <PUBCHEM_SHAPE_VOLUME>
326.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$