69918557
  -OEChem-04252403423D

 71 74  0     1  0  0  0  0  0999 V2000
   -2.7839   -2.5144   -0.9139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -4.7819    0.4543 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -1.0965    1.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    1.9278    1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    1.5554   -0.0580 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7346    4.3019    1.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.0917    0.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    0.9141   -0.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    2.4432   -0.0596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6897    2.0359   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    1.6308   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    2.5659    0.1163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4312    3.4159    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    1.4398   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    1.1098    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    3.5437    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    3.5708   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    1.5336   -2.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -0.1027    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    1.7773    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -0.9329    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    0.0580   -0.8057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4272   -2.1589   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1318   -0.6793    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507   -0.2197   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070   -1.2107   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -3.1315   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1008   -1.6518    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -1.5803    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    1.0547   -3.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -2.0409   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7329   -2.8780   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -2.8495    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   -3.8690    0.9539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2141   -3.2725   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    3.0023   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    1.0101   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    0.9328    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    3.1393   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    4.0600    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    2.9125    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925    1.4279   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776    2.0518    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    1.8607    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.7665    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    3.0190    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    4.2544    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151    3.8321   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    3.9769    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068    4.1090   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    0.4420   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    1.8152   -2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    1.9571   -2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    4.9352    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    0.8674   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496    0.5812   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359    0.2679    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -0.8665   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -0.7478   -2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261   -4.0922   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1415   -1.4550    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872   -0.9446    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881    1.6908   -3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514    1.6327   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326    0.8055   -4.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.6593   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4875   -3.6353   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067   -2.5705    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -3.3156    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143   -4.4197    1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -3.8724   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 54  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 55  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 56  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 57  1  0  0  0  0
 25 30  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 29  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 60  1  0  0  0  0
 28 32  2  0  0  0  0
 28 61  1  0  0  0  0
 29 33  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 35  2  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 35  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69918557

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
114
66
99
88
84
127
93
34
152
64
159
178
94
56
73
132
135
136
87
125
36
151
32
167
21
144
153
61
22
107
48
117
82
89
45
118
98
71
76
145
180
96
185
23
163
15
18
169
17
63
91
148
95
177
44
92
60
75
69
140
90
26
65
103
181
19
9
173
85
174
168
158
129
83
80
182
143
31
139
131
29
142
30
160
164
119
154
14
16
109
165
97
138
50
150
10
67
27
137
116
128
172
43
40
58
24
175
149
33
13
12
81
38
59
155
62
162
133
104
161
4
68
53
78
184
20
46
166
57
28
112
146
52
124
49
3
147
2
126
121
7
110
105
130
100
101
11
42
186
179
74
5
122
47
79
156
35
51
6
70
111
106
115
54
123
41
176
134
39
102
37
86
157
113
183
171
120
8
141
77
108
170
25
55
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 0.27
12 0.06
13 0.27
14 0.3
15 0.33
16 0.27
19 0.57
2 -0.34
20 0.57
21 0.12
22 0.44
23 0.18
24 -0.15
26 -0.14
27 -0.15
28 -0.15
29 -0.29
3 -0.57
31 -0.15
32 -0.15
33 0.14
34 0.48
35 -0.29
4 -0.57
5 -0.81
54 0.36
55 0.37
57 0.15
6 -0.9
60 0.15
61 0.15
62 0.15
66 0.15
67 0.15
7 -0.48
71 0.15
8 -0.73
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
1 8 donor
3 10 17 18 hydrophobe
6 21 23 24 27 28 32 rings
6 26 29 31 33 34 35 rings
6 5 7 10 14 15 19 rings
6 6 9 11 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042ADF5D00000001

> <PUBCHEM_MMFF94_ENERGY>
96.5203

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.896

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18115582622244640506
10928967 22 18341063968519684650
11966995 16 18263352755029155383
12107183 9 18201171970932518849
12633046 712 18264475218138987868
12655387 17 18198354962012665673
13533116 47 17915184731112673361
1361 2 18268428116937955722
13782708 43 18336824286396283109
14347332 77 18408317770649468937
15001296 14 18198057190885587798
15274700 259 17970331643885884845
15320291 9 17903635177095839810
15347590 135 17916857062666140800
15361156 5 18114758078755116157
15776043 110 18126876904896106995
16628084 112 18260270703444681795
17909252 39 18411133632676033658
19301676 85 17762044446764260287
19315092 285 17989485234349855360
19319366 153 18336553836774532894
20764821 26 18194409892094520074
20775530 9 18272366507554059205
21585483 132 17914599795522916503
21703447 108 18130785728014001888
23569914 152 17906976666895609255
23569943 247 18335417972628687387
24893989 43 17628638849387219998
25222932 49 18342735252285319028
312425 83 17168717306402559292
354706 35 17895486924566828802
404807 14 18341338773739440507
4394409 98 17253420207029117020
439807 62 18260829280709887047
444735 86 18334011722350824882
463206 1 18338802337257113019
50009960 94 17971444391669365610
513202 73 18260550005431613161
5309563 4 18343306967903455272
613672 6 17987788597682715372
6422251 121 18335413586939316379
6697151 62 17917131871980395637
70251023 43 18336543936622136465
7970288 3 18340201895336883514
86090 222 18193273211655884018
9831232 110 18335416932982148861

> <PUBCHEM_SHAPE_MULTIPOLES>
683.22
16.52
5.92
1.82
8.17
0.89
-0.85
16.17
-3.22
-2.9
1.54
-2.42
-0.45
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1433.732

> <PUBCHEM_SHAPE_VOLUME>
386.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$