5200879
  -OEChem-04262402113D

 54 56  0     1  0  0  0  0  0999 V2000
    3.8540    2.3272   -0.0953 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807    1.5498   -0.3120 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    1.1809    1.5256 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    2.1831   -1.9612 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -0.2264    0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -1.5035    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -2.1489   -1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -1.6581   -1.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    2.0712    1.5733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -2.1295   -0.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8132   -1.4656    0.3284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0636   -3.6550   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -2.1828    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -4.3138    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -3.6889    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -1.7233   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -1.3471   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -1.3122   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    0.1902   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    0.9953   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    1.5415   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    1.3379    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701    2.2111    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.0100   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    1.5302   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2689    1.0431    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    2.8726    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    1.2755    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    2.1878   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    2.8479    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -1.7441   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.4391    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -4.0863   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -3.9294   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -1.7734    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -1.9977    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -4.2229    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -5.3860    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -3.8972    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -4.1538    2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -1.8620   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318   -1.8423   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -1.6837   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    0.3803   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    0.5348   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232    0.1138   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -0.8345   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    2.4565    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    1.0222   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    1.5680    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    1.3514    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785   -0.0306    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    3.3865    2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    3.3516    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 29 30  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5200879

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.06
11 0.06
16 0.57
17 0.66
18 0.3
19 0.18
2 -0.34
20 -0.18
22 -0.33
23 -0.15
24 0.28
25 -0.15
26 0.18
27 -0.15
28 1.02
29 0.19
3 -0.34
30 -0.15
4 -0.19
41 0.37
48 0.27
49 0.15
5 -0.43
53 0.15
54 0.15
6 -0.57
7 -0.57
8 -0.73
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
5 9 20 21 22 23 rings
6 10 11 12 13 14 15 rings
6 21 23 25 27 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
004F5BEF00000001

> <PUBCHEM_MMFF94_ENERGY>
36.5238

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.688

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18121494928126730551
11112241 14 17702929461167297760
11513181 2 18059860545401100830
11578080 2 14619979053324639969
12156800 1 17684977773648877454
13140716 1 18337395933094275226
14341114 328 18131634456764867384
14787075 74 18342170089759549749
14790565 3 18410296938497636413
14840074 17 18113625603005462884
16067690 210 16200160858582952640
16120349 306 18411131433257281896
17492 54 18261375776632846741
20775438 99 16040515412394578895
21623110 236 18411980264992794109
392239 28 18340209591844243168
469060 322 17530685450301747039
484989 97 17756696800317302511
57091435 65 18119526540119520610
6287921 2 18056760918773801670

> <PUBCHEM_SHAPE_MULTIPOLES>
560.72
8.49
4.93
1.6
3.81
3.26
-0.1
-5.55
-0.97
2.22
-0.81
-0.77
0.06
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1197.223

> <PUBCHEM_SHAPE_VOLUME>
311.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$