60568560
  -OEChem-04232411553D

 60 62  0     1  0  0  0  0  0999 V2000
    2.8577   -3.0719    0.7227 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -3.0786   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    2.9808   -0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    1.9038   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    0.5687   -0.3064 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3338   -0.8812   -0.6942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -1.1292   -0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -0.0633    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204    1.9290    0.2417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4736    1.2077    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421   -0.4145   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6038    0.9590   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856    0.2428   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -0.6170   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149   -1.1848    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    1.0085    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    2.5702    1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -2.1093   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -2.2135    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -3.3556    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -1.4666    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -0.5939    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    0.7891    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -1.1342    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    1.6318   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -0.2916   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    1.0914   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    3.4517   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    1.2709   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3943    2.7313   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    1.9907    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190    0.5044    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980   -1.2259   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -0.8630   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4340    1.4986   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0466    0.2160    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065   -0.5148   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4865    0.9614   -2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -1.5483   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    0.1106   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -2.0479    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.8786    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -1.5822    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681    1.9148    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    1.2854    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.6496    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8920    3.2901    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3835    3.1059    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8651    1.8185    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -0.1337   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -4.3153    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775    1.1628    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621   -2.2005    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326   -0.7807   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    4.5452   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    3.1900    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.1220   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1068    2.0652   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687    0.6514   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5632    0.7147    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 50  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 54  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 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60568560

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
94
110
53
162
113
179
14
182
133
150
142
65
36
58
193
181
164
183
192
143
73
39
32
50
146
115
28
191
86
24
148
163
70
166
25
188
117
54
154
195
174
144
52
139
33
101
157
49
18
123
42
114
119
171
85
21
122
159
184
35
56
38
82
61
134
149
175
11
69
147
74
118
34
90
19
12
153
186
136
87
165
138
176
190
63
16
72
71
152
97
37
155
109
160
145
112
127
125
89
75
177
27
40
107
187
111
102
169
196
10
99
120
185
64
45
98
189
95
29
180
41
132
59
96
167
108
156
31
124
194
55
170
47
158
198
131
126
197
22
68
57
161
30
140
128
80
7
76
92
17
168
44
83
43
15
62
91
88
78
100
66
135
129
81
48
199
121
173
46
137
26
84
103
106
20
51
178
172
79
5
60
116
93
151
67
2
141
105
130
3
104
8
23
77
6
4
13
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.27
11 0.27
14 0.3
18 0.72
19 0.14
2 -0.57
20 -0.11
21 0.33
22 0.05
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 0.08
28 0.28
29 0.28
3 -0.36
4 -0.36
5 -0.81
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.73
7 -0.57
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 acceptor
3 8 15 16 hydrophobe
5 1 7 19 20 21 rings
6 22 23 24 25 26 27 rings
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039C33F000000001

> <PUBCHEM_MMFF94_ENERGY>
84.4711

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17675924291662972127
10050765 1 18409729568870640290
10411042 1 17760644773132264602
10670039 82 16056606426032591187
10835480 77 18334011679833545123
10906281 52 17845661335915917619
11273773 42 18343298172005235463
11578821 258 18196934371821542473
1200032 147 18259987072299430450
12677640 9 18194122052234492999
12838862 33 18338501015769459248
12925494 130 18337389451845733346
13248334 5 18122343480421194490
13540713 5 18338215133814210482
13673619 4 11959731564113739778
13685833 64 10015863188858873150
14394314 77 18341336609124130001
14400156 260 18187362165418438864
14429380 56 18336251385029777477
14849402 71 18412546505640490945
14931854 50 18060426815538165072
15064981 194 18266470986245808678
15183329 4 15769780147451353026
15276724 80 18264765451350612557
15475509 35 15864908695750366562
15510800 12 11743835897684847812
1577012 14 18272931604964650415
16087824 20 18409450276707363788
18335252 114 18411132511853118782
20715895 44 18412263956641744826
21033648 144 18260542304391968519
21033648 29 18189325931143318528
21033650 10 15123247514947284266
21298829 104 18412829074937141065
21585482 111 18263925441299071565
22122407 14 18341059540609038505
23522609 53 17845664629965748457
23845131 108 18113899381285137570
255183 451 17769660802591677950
2838139 119 18408882911046760679
306946 40 17240755135786961845
335352 9 18410575077228835094
3472631 163 18343302573819602543
394071 54 18261116236154486293
397830 11 18041575680522521659
3986486 107 18271261482222101244
4073 2 18260270750431372699
4169191 19 18336262363056311141
44555599 121 18271246006980380729
5104073 3 18040154007150021291
5385378 56 18260825974049611210
5718773 13 9151168744746786801
5758199 1 18409167697158621327
58902169 19 18131341986513383823
5911458 16 18130791127504868785
6608658 132 17060064684126428865
9961470 85 18124871519783256232

> <PUBCHEM_SHAPE_MULTIPOLES>
568.1
23.36
3.74
1.02
8.13
0.38
-0.01
-19.6
-1.46
-3.27
0.73
1.91
-0.04
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1182.141

> <PUBCHEM_SHAPE_VOLUME>
328.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$