154879074
  -OEChem-06142410183D

 52 55  0     1  0  0  0  0  0999 V2000
   -7.2307   -2.2552   -1.0416 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    0.1746    1.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -3.5588    1.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268   -4.0529    0.9067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -0.6395    0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    2.4344    0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    3.8474    1.6031 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188   -2.6471    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.6282    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -2.2994   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -1.6286    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.2507    0.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1284    1.5841   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075   -1.3923   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   -0.6004    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -0.4231   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    2.5579   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    3.2232    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    3.4451    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -1.2226    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127   -0.2425   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122   -1.0888   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    1.9873   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    3.7952    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254   -1.8414    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173   -0.8613   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    2.3465   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737   -1.6607   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    3.2344   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720   -0.8380   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -0.6282    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -1.8138    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -1.8135   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -3.2149   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -2.6182    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -1.4272   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    0.4720    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    2.2235   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    1.4508   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -1.8733    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507   -0.4560    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -1.2914   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    3.3014    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -1.3726    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227    0.3582   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    1.2952   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    4.4836    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -2.4643    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8430   -0.7241   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    1.9243   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    3.4935   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -0.6156   -3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  2  0  0  0  0
 21 45  1  0  0  0  0
 22 30  3  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 29  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154879074

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.19
10 0.09
11 0.06
12 0.44
13 0.26
14 0.2
15 0.57
16 -0.14
17 -0.15
18 0.04
19 0.23
2 -0.57
20 -0.15
21 -0.15
22 -0.2
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.19
29 -0.15
3 -0.21
30 -0.18
4 -0.21
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.18
6 0.05
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 30 hydrophobe
1 5 donor
3 6 7 18 cation
5 6 7 17 18 19 rings
6 16 20 21 25 26 28 rings
6 17 19 23 24 27 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
093B446200000001

> <PUBCHEM_MMFF94_ENERGY>
51.631

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18129660940782639919
11204353 107 18190745438640739411
11488393 25 18261105331306310377
11513181 2 17979935817260781494
12107183 9 18271249314653526289
12124843 1 18262536814279179238
12788726 201 18339362946622448810
13009979 54 17918278645385170665
131258 43 18059865020561362978
13631057 29 18338522941772093244
13911987 19 18114762489918689806
140371 6 18053939559753724509
14040221 126 16979255286274067383
14068700 675 18413109442318158760
14767858 380 18333457534284038638
14931854 50 18188789296617972910
15876981 60 18047202847509749950
15927050 60 17980196718842652542
17686467 74 18264474106660524938
1813 80 18201716228528825703
20028762 73 17042610289007271267
20775530 9 18341327816634140401
21049683 271 18261118508271417711
21120745 212 18199474268110799560
21344244 246 18268146650630092766
21703447 108 18342451573748701336
21781055 127 16701483225251771363
23559900 14 17821721772059932271
45266715 3 18196658621402552620
463206 1 18340490096454198582
484989 97 17970363717536040658
5309563 4 18413669093378000634
57527295 17 18337402599221115981
5912855 24 18123478180446098850
6058803 2 17830176805876575898
6669772 16 18052535766424730516
6700243 42 17701556008589244894
86090 222 18337385041700375728

> <PUBCHEM_SHAPE_MULTIPOLES>
579.34
13.79
5.48
1.69
7.26
3.21
0.32
-15.72
8.26
-4.91
-2.08
-0.95
-0.15
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1237.752

> <PUBCHEM_SHAPE_VOLUME>
322.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
