50986127
-OEChem-03262312573D
85 89 0 1 0 0 0 0 0999 V2000
-6.5895 -2.1397 -1.3186 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8540 -2.7677 1.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 1.2217 -0.5784 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1673 0.3321 -0.7316 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2694 1.8256 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3216 1.4157 0.8467 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7755 -0.3086 0.5291 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0978 0.7615 0.9126 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9239 1.5113 -1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 1.4199 -0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2657 -0.5546 -1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 0.9686 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6432 0.6139 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 1.0402 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2493 -0.8141 0.2870 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4168 0.8158 0.2380 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9060 0.9991 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6884 -1.0263 -2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2680 -1.7224 -0.9797 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3824 0.8190 1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 -0.7931 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 2.9753 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7228 -1.6646 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6624 1.4953 -0.3205 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2507 0.3541 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9302 0.7935 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 1.5096 -1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0294 -0.6823 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2981 -1.3356 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4945 -1.3429 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3123 -1.8793 1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4448 -2.5653 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8612 -1.2757 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 2.4572 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4561 2.2027 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 2.4991 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1520 -1.1918 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 1.0967 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9172 2.5979 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -0.0411 -2.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -1.4191 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 0.1173 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 1.7687 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 1.5336 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0393 0.1279 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5826 -0.0412 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1050 1.4898 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4188 -0.2213 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 0.3106 3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7474 2.0140 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7018 -1.7118 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 -0.1830 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6826 -2.6328 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9759 1.6318 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 -0.1246 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5893 -1.0676 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 -1.2437 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 -1.3183 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5633 3.3155 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 3.4712 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7504 3.3954 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7388 -2.0425 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 -1.1064 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 2.5340 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3246 0.9391 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9717 1.0403 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2606 -0.0110 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5244 -2.7427 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9903 0.8847 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8081 1.3290 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 0.5587 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6100 1.6907 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 2.3231 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1614 -3.3028 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1803 -1.2517 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9836 -0.7916 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4275 -0.4424 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1898 -2.3704 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 -1.8504 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5291 -3.4985 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2656 -2.5374 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5067 -2.5994 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6574 -1.1369 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0865 -2.1932 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9066 -0.4319 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 68 1 0 0 0 0
2 23 1 0 0 0 0
2 74 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 36 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
50986127
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
53
10
100
142
86
156
60
114
83
120
82
50
145
33
90
110
27
123
61
23
98
149
41
155
37
54
135
165
55
16
44
104
63
26
43
161
57
170
109
67
25
40
153
95
74
8
72
136
24
112
49
12
163
119
70
9
71
133
130
143
162
13
64
146
31
177
32
65
45
116
140
89
79
164
151
159
35
15
167
132
91
58
11
176
59
69
131
141
99
48
128
106
62
160
1
169
78
29
134
56
118
166
144
20
124
22
178
5
103
85
96
52
2
73
175
122
152
80
117
6
51
137
3
138
75
94
4
150
129
102
158
168
87
105
139
21
126
121
46
148
81
173
77
171
84
111
127
42
154
97
92
157
108
88
174
19
147
68
113
18
125
34
101
93
39
38
30
172
14
66
107
17
28
115
47
36
76
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 0.09
19 0.28
2 -0.68
23 0.28
28 0.14
29 -0.28
3 -0.19
30 0.14
31 -0.3
34 0.1
35 0.1
4 -0.19
5 -0.2
6 0.09
68 0.4
7 0.09
74 0.4
78 0.15
79 0.15
9 0.09
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 31 hydrophobe
3 30 32 33 hydrophobe
5 24 26 28 29 30 hydrophobe
5 8 10 16 17 20 rings
6 3 6 8 9 10 14 rings
6 4 7 11 15 18 19 rings
7 3 4 5 6 7 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
0309FC8F00000007
> <PUBCHEM_MMFF94_ENERGY>
133.2072
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.021
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14692565529450482578
10076449 9 16298681529191784057
10319926 262 15985111816202496096
10670039 82 14129055898693343966
117089 54 18116442633532592235
12035758 1 14549019896528988512
12166972 35 18410856564747633932
12236239 1 18272652389557761185
12422481 6 15482405213095265697
12633257 1 16271380724372631657
13533116 47 18341612659630446576
13540713 5 15793397546006313560
1361 4 18270115846371236270
13668630 136 18339928117848921990
13673619 4 18410852157842078508
13690498 29 17603300427783287837
13782708 43 18411133658324595522
13911987 19 14779263094631214605
15082195 135 14923945648509143772
15183329 4 17748827389427342474
15324884 4 16011307792604564760
15326921 28 16341477708684088929
15352257 5 18411138018064820302
15510800 12 18411710889039722494
16994733 274 10665229263366408942
17349148 13 18413394224509390752
17780758 139 17275102803951258137
17980427 23 12607108643403332912
1813 80 18059300984361809797
18603816 31 18130779097291209527
19958102 18 17968093144462307818
20105231 36 16805612477943294811
2026 5 18411418380255306366
20567600 247 18408879616875812898
21033648 29 12607140542726403955
21033650 10 16009022848627813861
21057603 130 18412545414728833862
21150785 3 16153713115839776914
21637258 2 18413384341473183568
21792938 703 18191864733040212250
21987483 16 16197591463808771071
22393880 68 16805873083046386765
23522609 53 17914925207302921377
23559900 14 16515691086477173092
23569914 152 16884372534964645223
23576562 1 13479716285627459926
2748736 6 9367052356036110894
2838139 119 11746927681659463798
3383291 50 18343299275918390602
392239 28 16774079595842513895
4058900 60 13190608413334451801
4353968 344 16588856860399424802
44880168 125 18191596461247098787
44880568 143 17458060452793562916
474113 269 17346020243776907495
484989 97 17604441802789737418
504579 68 15646771180941179392
5104073 3 15841264964634745786
54039377 194 18413393129377321518
57527293 21 17345476067220806777
6608658 132 13840537415993141638
9896288 288 17058663866924654689
999808 66 18131070416184918286
> <PUBCHEM_SHAPE_MULTIPOLES>
667.39
19.96
2.57
2.11
28.03
0.5
-0.05
19
1.94
0.45
0.26
-1.28
0.13
0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
1400.73
> <PUBCHEM_SHAPE_VOLUME>
376.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$