146149844
  -OEChem-06142410143D

 44 46  0     0  0  0  0  0  0999 V2000
   -1.1334   -0.6837   -0.0481 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    2.8802    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -0.7488    1.9350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -0.9500    1.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    1.1394   -0.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.5170   -0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515   -1.9322   -0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -3.0881   -0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821   -3.2030   -0.0872 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -0.1309    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842    1.3405    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145   -0.7601   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    1.7214   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386   -0.5530    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    2.9036   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    1.7769   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    1.4887   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.0310   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0203   -1.2008   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474    3.2717   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    3.3096    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -0.6658   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -1.8726   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -1.7284   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -3.8627   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.7239    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    1.8564    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158   -1.8367   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -0.3557   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    1.3801   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    2.8117   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347   -0.9596    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    0.5168    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    0.2193   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    3.5586   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    2.7105   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    4.3402   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    3.0422   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    2.7485    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    3.1098    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    4.3774    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399   -2.1965   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304   -1.1801   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -4.9420   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 24  3  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 24 42  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149844

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.18
16 0.71
17 0.05
18 -0.05
19 -0.2
2 -0.57
22 0.38
23 0.19
24 -0.18
25 0.37
3 -0.21
34 0.37
4 -0.21
42 0.18
43 0.27
44 0.15
5 -0.73
6 -0.57
7 0.3
8 -0.57
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 24 hydrophobe
1 5 donor
1 6 acceptor
1 7 donor
3 15 20 21 hydrophobe
3 7 8 23 cation
3 8 9 25 cation
5 1 6 17 18 22 rings
5 7 8 9 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
08B611D400000001

> <PUBCHEM_MMFF94_ENERGY>
21.661

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.494

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410856598786008636
10366900 7 17630590233686988808
10411042 1 18267022933131424583
10616163 171 18410288099312217699
10940486 97 18260836951569561828
11056379 131 18410008827859451675
11545043 162 18131628972360025816
117089 54 18339372979798447294
11796584 16 18340207372058417868
11809386 21 18259978267083762490
12643181 29 18268426833565705614
12760667 363 18341608265810058231
12788726 201 18337679736254048491
13540713 4 18270944843441516728
1361 87 17750520761366800619
13631057 29 18338234998031913248
13690498 29 18260832600408214940
13757389 114 18191308182498579629
13782708 43 17989766696801035006
14866123 147 18412269428725427185
14931854 50 17894621586924240522
14950920 106 15625657335766790515
15042514 8 18410856599202077377
15250474 111 18115574951522766386
15537594 2 17896044248044085312
16120349 21 18341905082330679659
17492 89 18339642368477710700
21033648 29 17346016910317750514
21267235 1 18336551602526849210
21279426 13 18189878985798272615
21478907 32 18336823221297115137
21703447 108 18193258922332040049
21795232 338 18341342136276794864
22393880 68 18334569132054773712
23559900 14 18271237228173053872
23576562 1 17967535670560898477
23622692 118 18336547208785556205
3004659 81 18041833034340541439
3421961 26 17907293605042852625
463206 1 17901944476447198835
5104073 3 18059579134542983176
7970288 3 18340206392479606350
79837 15 18198063578303771625

> <PUBCHEM_SHAPE_MULTIPOLES>
477.6
15.81
4.55
1.07
28.97
1.11
-0.12
11.6
3.43
-10
0.34
0.85
-0.29
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
985.724

> <PUBCHEM_SHAPE_VOLUME>
276

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
