70579532
  -OEChem-05042406443D

 50 51  0     1  0  0  0  0  0999 V2000
    1.3756   -2.3311    2.9547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -1.0698   -2.4913 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.1271   -0.6994 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -1.9142   -0.7671 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    1.8068    0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -2.9813    0.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857    2.0400    0.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398    0.1923    0.3364 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3115    0.3563   -1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    3.6174   -2.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796   -0.0379   -0.5455 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0670    2.6457    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    3.5963    0.0711 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4616    3.2538    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    2.2961    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    3.2136    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.8627    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    3.6073   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -0.1244    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    1.3530    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -0.7720   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -0.8667    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -2.2565    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -2.1618   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -2.9040    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -2.5266    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324   -1.6137   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -2.1910    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -2.4059   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -1.7346    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -1.9492   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -1.1278   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    2.4158    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    1.6923    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    4.6193    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    3.5489    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    4.1685    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    1.3627    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    2.0378    2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359    3.5184    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    3.7305   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    3.7813    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1391    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.0917    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -0.3689    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -2.6807   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -3.9863   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -2.6728   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -1.4709    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517   -1.8643   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 18  3  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  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
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70579532

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.56
11 0.91
13 0.2
16 0.28
18 0.36
19 0.09
2 -0.34
20 0.63
21 0.13
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 0.08
27 -0.14
28 0.18
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 1.16
4 -0.34
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.43
50 0.15
6 -0.17
7 -0.57
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 17 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 8 anion
1 9 acceptor
4 12 13 14 15 hydrophobe
6 19 21 22 23 24 25 rings
6 26 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0434F54C00000001

> <PUBCHEM_MMFF94_ENERGY>
79.6477

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18042969774982092536
10498660 4 18194125109998149359
10670039 82 18192161391090194086
10871710 139 18121510059544141877
11513181 2 17917146229627973998
11578080 2 17243822784962955519
11828042 279 17756410923320574919
12156800 1 15939186216084829029
12422481 6 18056173982271928424
12645989 146 18130510721801416382
12788726 201 18192712250525631747
13402501 40 18342455980637731064
14647877 51 18343865533111849552
14725015 67 18339071589104682288
14739800 52 18336531786180813850
14790565 3 17549273536267955561
15975801 100 17896037638564456052
17093844 170 18339639074691832792
19311894 1 17261604976408730246
20642791 239 18259992561267354833
20642791 35 18412542094391910761
20764821 26 18191888896346377180
21344244 246 18056180600626912975
23559900 14 18342174518218770577
238918 7 17985254417070821592
3298306 158 17978791543229897933
35225 105 17039801564635591757
463206 1 18338531793167446709
5081480 168 17984456115382887890
532947 4 18340477980578010945
550186 83 17824240778552558104

> <PUBCHEM_SHAPE_MULTIPOLES>
599.28
10.14
5.62
1.96
4.07
3.86
0.09
-0.31
1.46
-2.89
-0.09
-2.3
-0.05
1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1255.855

> <PUBCHEM_SHAPE_VOLUME>
339.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$