68833377
  -OEChem-04262411123D

 68 71  0     1  0  0  0  0  0999 V2000
    4.7962    2.1761   -0.8774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3443   -1.4913   -2.5889 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -3.2972   -0.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -5.4368   -0.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.0240    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -5.0238   -1.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    2.4198    0.6838 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    4.7420    0.6318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    6.2758   -0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889   -2.7904    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -2.7855   -0.3427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9539   -2.1876    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8513   -2.1260    3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -1.4169   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1165   -1.5555    3.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.3762   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9738   -1.1951   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8863   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628    0.0674   -2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882    1.1082   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -4.6526   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283    1.9529   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.8065    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    2.8496   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    3.9172   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.5881    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    3.7352    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -1.4253    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -1.7850    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    2.2362    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763    0.7678    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    1.6270    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.1585    1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020   -1.4641   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123   -2.4412    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    5.2221   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774   -1.7990   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875   -2.7764    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8703   -2.4550   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    5.9683    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642   -3.8206    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -2.2537    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -3.4276   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -1.1728    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -2.7905    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -1.5054    3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6758   -3.1306    3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -2.1723    3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0218   -1.5212    5.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3042   -0.5378    3.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -0.5472    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6641   -1.9949   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9912    0.2400   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490    2.0867   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -4.3365   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -5.9966   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -1.9679    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.7187    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    1.8731    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    3.0359   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578    0.4253    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -0.6425    2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144   -0.9546   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -2.6960    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    5.4780   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1829   -3.2870    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8631   -2.7158   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    6.7955    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 37  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 23  1  0  0  0  0
  7 27  1  0  0  0  0
  7 59  1  0  0  0  0
  8 27  2  0  0  0  0
  8 40  1  0  0  0  0
  9 36  1  0  0  0  0
  9 40  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 14  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  2  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 24  3  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 36  2  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 37  1  0  0  0  0
 34 63  1  0  0  0  0
 35 38  2  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68833377

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
131
39
111
80
65
102
170
147
91
118
29
79
82
25
158
109
122
71
139
121
53
105
173
89
169
99
14
152
57
51
163
138
63
141
148
165
61
108
127
128
150
97
88
117
67
174
64
172
47
98
42
62
160
100
114
5
23
41
157
134
55
124
52
103
81
171
15
145
168
95
2
96
156
74
9
70
151
4
143
149
22
94
83
7
73
20
56
59
35
116
92
28
167
85
119
24
164
33
66
68
146
21
11
136
120
37
43
10
26
48
84
44
142
106
125
3
175
34
86
17
129
50
27
54
12
154
159
162
19
32
38
107
153
31
45
137
49
8
46
104
161
144
135
101
78
18
75
13
133
90
40
166
30
69
155
87
113
130
76
58
123
16
36
126
132
72
60
93
6
112
115
77
140
110

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.18
11 0.42
14 -0.14
16 -0.15
17 -0.15
18 0.07
19 -0.15
2 -0.19
20 -0.15
21 0.78
22 -0.07
23 0.1
24 -0.07
25 0.07
26 0.08
27 0.41
28 0.42
29 -0.14
3 -0.43
30 -0.15
31 -0.15
32 0.18
33 -0.15
34 -0.15
35 -0.15
36 0.16
37 0.19
38 -0.15
39 -0.15
4 -0.57
40 0.47
5 -0.36
51 0.15
52 0.15
53 0.15
54 0.15
55 0.37
56 0.37
59 0.4
6 -0.8
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.6
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 15 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 7 8 27 cation
3 8 9 40 cation
6 14 16 17 18 19 20 rings
6 23 26 30 31 32 33 rings
6 29 34 35 37 38 39 rings
6 8 9 25 27 36 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
6

> <PUBCHEM_CONFORMER_ID>
041A506100000001

> <PUBCHEM_MMFF94_ENERGY>
108.4217

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.957

> <PUBCHEM_SHAPE_FINGERPRINT>
10677351 27 18187087273465595297
11227688 84 18260557735371044017
117089 54 18413103970071076631
12633046 712 18192411181813276221
13782708 43 17845925261323967040
15131766 46 11026337405501900607
15392192 29 18341334409862899781
16067689 391 18337666421434119923
19301676 85 18267002021099438327
21133410 32 16371305393018702409
32027 91 18269544108893452757
42767 24 18130779024112709030
437795 150 18114186302327390698
44880168 125 18200866387766467415
4756326 101 13829303672065249371
49967989 163 18335975368524411460

> <PUBCHEM_SHAPE_MULTIPOLES>
780.25
24.11
8.69
2.54
43.33
7.92
1.67
-33.13
-1.91
-7.58
-1.04
-5.09
-2.28
2.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1663.987

> <PUBCHEM_SHAPE_VOLUME>
431.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$