67195370
  -OEChem-05042401563D

 69 72  0     1  0  0  0  0  0999 V2000
    5.4493   -0.8490   -2.5798 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    4.0926   -1.4407 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    1.0464    2.8427 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973    1.1751    2.2216 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    2.4572    1.2985 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739   -2.2662   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -2.4840    1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1748    0.4580    0.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -1.3628    0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.4936   -0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -0.3511    0.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2711    0.6882    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0024    1.9434    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966    1.8872    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -1.0535   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -0.0262    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.9033   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -2.8773    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    0.4306   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.9378   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -1.7848   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.2682    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -1.8094   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    1.3842   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -3.9973   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -3.5902    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -1.2182   -1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    1.9157    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -0.8326    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -1.8152   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    1.7677   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.1387    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   -0.8440   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    2.8309    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.1330   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    1.5285    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    2.6829   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    3.2146   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173    1.1830    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321   -1.0788    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879    0.8666    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3235    0.3903    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3086    2.8580    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5398    1.8957   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543    2.3663   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761    2.4033    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9318   -0.4440   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0083   -1.3120   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    1.9741   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015   -2.6977   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -2.8637   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -4.6321   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -3.6971   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -4.6492   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -4.4412    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -3.9802    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -2.9377    2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -2.1069   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -0.8491   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -0.4742   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -0.8101    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -2.5566   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    1.3787   -2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    3.2574    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522    0.8858   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    2.0428    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    0.4550    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    1.7968    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    2.9842   -3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 39  1  0  0  0  0
  5 39  1  0  0  0  0
  6 15  1  0  0  0  0
  6 50  1  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  2  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 49  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 21 51  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 28  2  0  0  0  0
 24 31  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 34  1  0  0  0  0
 28 36  1  0  0  0  0
 29 32  1  0  0  0  0
 29 61  1  0  0  0  0
 30 33  2  0  0  0  0
 30 62  1  0  0  0  0
 31 37  2  0  0  0  0
 31 63  1  0  0  0  0
 32 35  2  0  0  0  0
 32 39  1  0  0  0  0
 33 35  1  0  0  0  0
 34 38  2  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 38  1  0  0  0  0
 37 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67195370

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 -0.48
11 0.37
14 0.37
15 0.28
16 0.41
17 -0.15
18 0.2
2 -0.19
20 0.12
21 0.16
22 0.57
23 -0.14
27 0.3
28 -0.14
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.14
33 0.19
34 -0.15
35 -0.15
36 0.14
37 -0.15
38 0.19
39 1.16
4 -0.34
49 0.15
5 -0.34
50 0.4
51 0.15
6 -0.68
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 -0.57
8 -0.84
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 6 acceptor
1 6 donor
1 7 acceptor
3 18 25 26 hydrophobe
3 8 9 16 cation
5 8 11 12 13 14 rings
6 23 29 30 32 33 35 rings
6 24 28 31 34 37 38 rings
6 9 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
040151EA00000001

> <PUBCHEM_MMFF94_ENERGY>
151.1841

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18267013951705890774
10165383 225 18412549795643124206
10581848 31 18261681363672943933
11112241 14 17273111708858351040
12128747 34 18131346389350870601
12156800 1 12692710318763069600
12422481 6 18262223474138589433
1361 2 18261117391405912144
14020679 6 17676496072670664979
14114211 68 18189355510594070950
14170010 4 18410296887580137769
14955137 171 18059862744503009237
15264996 19 17698750020603485792
15664445 248 18334304145499847100
15840311 113 17989209227062060761
15927050 60 18050017884738737958
15968369 153 17838335538431516335
1813 80 17749387053193192749
1979834 28 18411135818592782234
20642791 178 18263084486094943469
21033648 29 18130215082153678682
21792934 111 18116705210942135633
24771293 8 18411694426202716584
27425 322 14403744702253547738
2818148 4 17625556583782414074
3411729 13 18272366473267978921
34797466 226 17418095421142243815
350125 39 18335428920510568325
394071 54 18412829066678931457
4093350 32 17275388689737984582
513532 50 17988934361533272614
5265222 85 17329446441644957052
70251023 43 17903927655667817610

> <PUBCHEM_SHAPE_MULTIPOLES>
739.55
15
4.25
1.97
24.57
0.08
0.17
-0.21
3.38
-3.16
-0.64
-2.82
-0.74
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1606.467

> <PUBCHEM_SHAPE_VOLUME>
408.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$