17794
  -OEChem-04232405033D

 77 81  0     1  0  0  0  0  0999 V2000
    9.5756   -0.6735    0.3842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -1.1441   -0.9484 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.3139    0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -1.9274   -2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -2.9968    1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074   -0.5146    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    2.1659    0.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    0.4560    0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    3.7284   -1.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    3.8157   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -0.7460    0.8290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3410    0.3670   -0.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1577    0.6160    0.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3386   -0.9727    0.0916 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0470   -0.6534    0.3335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0782   -0.6708   -1.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6850   -0.0513   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -2.0069    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -1.7485    1.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5357   -0.2797    0.7640 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7353    1.6426   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.3053    2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    0.9673   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694   -0.1212    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -2.7705   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -1.4660    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256    1.8118   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.0405    2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -1.1786    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.1520    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    1.2324   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -4.2059   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3788   -2.7080   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868    0.1970    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    2.9829   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149    0.1515   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    3.4354    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    0.3808   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434    4.3119    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    1.3204    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    1.0756    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -0.0386   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -0.7608   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    0.8230   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -2.4558   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -2.7833    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.4667    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    1.3639   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    2.6028   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357    0.6368    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -1.0670    2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.1338    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -2.3583    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -1.7356   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    0.7984    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.4267    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -0.8550    2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -3.6212    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -1.2978    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880   -1.9322    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    2.1151   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491    1.1072   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    1.6403   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -4.2568   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -4.8723   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -4.5851   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680   -1.6853   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969   -3.0390   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -3.3240   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    3.1598   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -0.8902   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8887    0.8029   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405    1.4111   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2776    0.1699   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9078    3.9166    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961    5.3198    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446    4.3690    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 19  1  0  0  0  0
  5 58  1  0  0  0  0
  6 24  2  0  0  0  0
  7 31  1  0  0  0  0
  7 37  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  1  0  0  0  0
  9 35  2  0  0  0  0
 10 37  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 28  1  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  2  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 35  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 34  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 34  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 38  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 39  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17794

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
150
130
93
165
132
70
58
60
166
156
29
15
78
124
142
143
105
79
107
127
88
149
175
110
87
49
146
145
122
4
140
121
134
94
118
101
42
8
113
73
168
139
97
67
136
20
53
161
99
157
74
159
23
35
135
114
170
72
111
154
3
76
66
68
71
96
98
147
153
14
91
57
34
112
141
115
21
137
19
56
51
131
162
125
158
138
85
171
38
65
12
81
148
152
144
64
63
129
30
100
86
128
160
89
37
164
46
27
41
26
106
39
28
174
90
92
167
11
77
82
104
50
61
10
40
126
22
123
47
55
109
45
43
151
32
5
7
116
163
36
176
120
6
95
84
103
13
173
48
69
80
178
117
54
169
33
17
177
62
44
9
172
102
59
75
52
31
24
179
2
18
25
119
108
83
133
155
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.29
10 -0.57
14 0.34
15 0.34
16 0.28
19 0.28
2 -0.34
20 0.14
21 0.14
23 -0.14
24 0.45
25 0.56
27 -0.12
29 0.14
3 -0.56
30 -0.15
31 0.34
34 -0.06
35 0.5
36 0.28
37 0.66
38 0.29
39 0.06
4 -0.56
5 -0.68
58 0.4
6 -0.57
61 0.15
7 -0.43
70 0.06
8 -0.36
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 acceptor
1 9 acceptor
3 25 32 33 hydrophobe
5 11 12 14 16 17 rings
5 3 4 14 16 25 rings
6 11 12 13 15 18 19 rings
6 13 15 20 21 23 27 rings
6 20 23 26 29 30 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000458200000001

> <PUBCHEM_MMFF94_ENERGY>
130.3412

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.634

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18113912550355538138
11135926 11 17022899039418739546
12107183 9 18265892445861490835
12166972 35 18268709588141879824
12236239 1 18130791217624926074
13583140 156 17203601618858451943
13690498 29 17916858149292631831
13782708 43 17989205989047167974
14068700 675 18412542146122045840
14790565 3 18260835894616949760
14856354 85 18271243940737491479
15021287 119 18186525431497782541
15064981 113 18131348613922105101
15064981 194 18261680384868007223
15183329 4 17968086560878673466
15297060 5 17916308234617877329
15361156 5 18040438802030547156
15419008 91 17489009527862229240
15439362 3 17842002087776824349
17349148 13 18340204210498543658
21033648 29 18271229587230763784
21223535 225 18410853248674237428
22899556 105 17834686271938779566
23522609 53 18115043956300198068
23559900 14 18044092591355539936
23569943 247 18339357458440637698
23576562 1 17315070206641127086
24771293 8 18264201573890106600
32027 91 17486791687595727142
4015057 19 17897161536050862904
44802255 64 18202283568270938455
44880568 143 18272091630507321704
5028188 123 18343309176529320380
6009941 240 17775569719622225324
6086070 43 17203312408366105753
6691757 9 18060423478549114257
6700243 42 17557455320375682669
9896288 288 18411989066124842315

> <PUBCHEM_SHAPE_MULTIPOLES>
750.24
18.75
4.27
1.74
35.35
2.19
0.08
4.35
-0.89
-9.44
-1.23
-0.98
-0.07
-3.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1605.966

> <PUBCHEM_SHAPE_VOLUME>
421.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$