4117542
  -OEChem-05181306443D

 75 78  0     0  0  0  0  0  0999 V2000
    1.0270    0.0029    2.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -3.9133    1.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    2.1066    2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    1.2852    1.3319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -2.3624    1.6826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    2.1820   -1.4759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    1.3454    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    1.2818    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    1.3668   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    2.5772    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -1.1782    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.0758    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704    0.2765   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -2.9269    2.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    0.8153   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526    2.5248   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    3.1834    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -2.9145    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -3.9745    2.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -2.2093   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962   -1.1213   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -2.8809   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3317    0.0230   -2.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    2.9198    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    4.0187   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -4.5536    3.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -1.9265   -1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410   -1.3610   -2.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -2.1606   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    3.4913    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    4.5902   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    4.3266   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -2.5237   -3.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.1306   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -1.8570   -4.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311   -0.4638   -2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -0.8271   -4.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    1.8919    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    0.5429   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    2.2664   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931    2.1055    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    0.3677    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    3.2531    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    2.4406    2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -1.2513    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -1.1418    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -3.3960    3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -2.1171    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    3.5619   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -4.7889    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -3.5353    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0892    2.8369   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -2.2327   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -1.1652    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -1.5791   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -3.9282   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -2.9177    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0732    0.4623   -3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    4.2499   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -5.0384    4.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -3.7695    4.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -5.3002    3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0584   -3.0053   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7456   -2.0051   -3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    3.3320    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    5.2434   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    4.7727   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -3.3231   -3.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -0.8365   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -2.1392   -5.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501    0.3391   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -0.3074   -4.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.2227    3.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    2.8213    2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.3804    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  2  0  0  0  0
  3 24  1  0  0  0  0
  3 38  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 19  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 23  2  0  0  0  0
 16 49  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 27  1  0  0  0  0
 21 55  1  0  0  0  0
 22 29  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 28  1  0  0  0  0
 23 58  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  2  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 30 65  1  0  0  0  0
 31 32  2  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 35  1  0  0  0  0
 33 68  1  0  0  0  0
 34 36  2  0  0  0  0
 34 69  1  0  0  0  0
 35 37  2  0  0  0  0
 35 70  1  0  0  0  0
 36 37  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4117542

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.57
10 0.44
11 0.36
12 0.57
14 0.3
15 -0.15
16 -0.3
17 -0.14
18 0.57
2 -0.57
20 0.06
21 -0.15
22 0.14
23 -0.15
24 0.08
25 -0.15
27 -0.15
28 -0.15
29 -0.14
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.28
4 -0.66
49 0.15
5 -0.66
52 0.27
55 0.15
58 0.15
59 0.15
6 0.03
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 0.3
70 0.15
71 0.15
72 0.15
8 0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 6 cation
1 6 donor
5 6 9 13 15 16 rings
6 13 15 21 23 27 28 rings
6 17 24 25 30 31 32 rings
6 29 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
003ED42600000001

> <PUBCHEM_MMFF94_ENERGY>
94.0939

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.843

> <PUBCHEM_SHAPE_FINGERPRINT>
10974685 15 17968085474051267239
11285246 1 18198925637678121270
12156800 1 17025437974306280406
12202916 173 18342449349603578976
13383661 66 17193200458162051255
15444296 9 17688893233424122738
15484559 13 18120911031502002457
15775530 1 18191881217066652691
16989378 47 17988635264448502829
17909252 39 17704351086809841248
20028762 73 18196347411781864625
20587220 46 16699743900461247647
20775438 99 18201145654860865414
21716022 299 16774081782302621226
23559900 14 17845640466411331453
4280585 95 18127116477396598627
44344687 77 18199203926543725639
5081480 168 18271819994672334793

> <PUBCHEM_SHAPE_MULTIPOLES>
749.47
12.75
6.76
4.45
14.1
1.67
1.19
-0.74
15.66
-4.71
-3.77
-3
-4.82
5.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1591.224

> <PUBCHEM_SHAPE_VOLUME>
418

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$