5464844
  -OEChem-05181318023D

 32 33  0     0  0  0  0  0  0999 V2000
   -2.4667   -0.5655   -1.4230 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -0.6424    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -2.4248    0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    3.0317    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -1.3462   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    0.0971   -1.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -0.3224   -1.3694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    1.2713   -0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -0.2806   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -0.6473   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    0.2414   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -1.2835    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    1.0426   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -0.0128   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -0.8181    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    1.3737   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    1.0477    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297    0.4289    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296    1.8725    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252   -0.7481   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710   -1.3152    1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -1.6473   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    1.7878   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    1.0466   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -1.1161   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083   -1.5161    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494    2.3646   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826    1.4182    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303    0.7646    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880   -0.9018    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6944   -1.1533    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3670   -2.3899    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5464844

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.24
10 -0.05
11 0.64
12 0.54
13 -0.15
14 0.12
15 -0.14
16 -0.15
17 -0.14
18 -0.15
19 0.77
2 -0.43
20 0.71
21 0.28
22 0.15
23 0.15
24 0.4
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.5
7 -0.45
8 -0.66
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
6 1 8 11 14 17 19 rings
6 9 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0053630C00000001

> <PUBCHEM_MMFF94_ENERGY>
55.3767

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.288

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18413668024701225348
10613725 11 11241965984060469855
12107183 9 17619626887387390434
12236239 1 18410570678512092588
12555020 224 11891330963288229665
12596602 18 18260545606751982784
12633257 1 17203606016857269473
12892183 10 18339641131832876806
12916748 109 18202003227160124116
13073987 5 18339637846499367560
13167823 11 18339638937204996966
13533116 47 18335417959342403282
13668630 136 16588023519608804619
14341114 176 18411700989424064702
14341114 328 18202568384041115087
14848160 23 17458341952816928423
14849402 71 18268983350064871480
15183329 4 8574718996133848834
15188451 53 17749106698980919539
15880784 105 17603585210069399700
17492 89 18196653999864605126
17834072 8 7853576794402403421
17870717 6 13262683586440808992
18222031 100 16081091459494141918
18335252 114 10591771939666361595
190975 80 18265058097246908323
19377110 9 18343024388924568090
19489759 90 14490183899665744231
19958102 18 10665493124476367408
200 152 17458344134923994229
20645477 56 16702013167389232916
21065198 48 18338515244921783636
21267235 1 18411703167399797206
21623969 137 18113617893554931978
21637258 2 17604434115299345915
2215653 11 13045940218159199748
22224240 67 16845577526410634119
23198884 109 10881399842283379627
23402655 69 9871461037491950780
25122255 55 17168156653939837779
2838139 119 11311790436382678923
29717793 49 11819268924523347602
3004659 81 8214146257455621764
32948 21 10737289047737294406
5104073 3 18270404871346013370
56616090 284 13840269212829020701
57724786 102 14691989428233614978
59755656 520 14117795825598348260

> <PUBCHEM_SHAPE_MULTIPOLES>
397.6
16.98
1.99
1.25
2.89
0.74
-0.07
-5.45
6.13
-0.22
0.68
-1.14
-0.28
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.147

> <PUBCHEM_SHAPE_VOLUME>
224.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$