14104302
-OEChem-12282200483D
56 59 0 1 0 0 0 0 0999 V2000
1.8323 -2.1765 0.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8028 -0.1648 0.9578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5616 1.1355 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 1.2330 0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5478 -0.4265 0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1610 -2.9755 -0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 -4.7202 -0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9201 -3.6895 0.3535 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6939 -1.0027 -0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 4.2713 -2.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3521 5.9808 -0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -0.1437 0.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8095 -0.7696 0.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3097 -0.8414 -0.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2093 -2.3607 -0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8051 -2.8474 -0.4260 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4530 -0.1354 0.2879 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2753 1.0673 0.7719 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2082 -1.4234 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -4.3453 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6587 -1.3000 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 2.3827 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2473 -0.0465 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 -2.4509 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 0.0510 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 2.7303 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2565 3.2374 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8030 -2.3512 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 -1.1007 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 3.9391 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3908 4.4462 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7212 4.7971 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 -0.1787 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 -0.5715 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 -0.5537 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4628 -2.6415 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 -2.6487 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -0.0627 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 0.9843 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -1.6711 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 -2.2358 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8003 -4.6017 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -4.9341 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9428 1.6449 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6455 0.5264 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -3.9037 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0493 1.0262 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4970 2.0715 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 2.9776 2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4040 -3.2533 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7174 -4.2056 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 5.1101 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 -3.6241 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0771 -1.8959 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 3.5594 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5032 6.0601 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 12 1 0 0 0 0
4 44 1 0 0 0 0
5 14 1 0 0 0 0
5 45 1 0 0 0 0
6 15 1 0 0 0 0
6 46 1 0 0 0 0
7 20 1 0 0 0 0
7 51 1 0 0 0 0
8 24 1 0 0 0 0
8 53 1 0 0 0 0
9 29 1 0 0 0 0
9 54 1 0 0 0 0
10 30 1 0 0 0 0
10 55 1 0 0 0 0
11 32 1 0 0 0 0
11 56 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 30 1 0 0 0 0
26 48 1 0 0 0 0
27 31 2 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14104302
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
126
22
79
181
20
28
38
78
44
112
129
133
164
14
36
58
147
139
153
141
49
179
25
110
166
97
149
30
148
124
120
151
169
167
146
116
136
128
8
76
177
52
13
11
71
59
51
6
137
34
140
92
156
103
100
132
80
158
81
162
75
102
53
12
19
143
82
61
32
9
152
5
4
62
174
107
26
160
2
150
157
31
109
168
130
65
145
98
47
99
74
123
35
10
163
142
84
172
85
43
63
104
96
173
83
70
108
54
42
45
17
105
95
57
178
23
37
144
15
113
180
16
170
46
3
138
117
165
33
134
119
7
106
122
88
89
90
66
101
64
39
67
175
48
159
72
86
125
50
176
69
77
135
127
121
73
29
60
182
68
115
55
94
111
131
91
118
171
87
41
93
161
56
27
114
40
21
155
154
24
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.56
14 0.28
15 0.28
16 0.28
17 0.28
18 0.42
19 0.14
2 -0.56
20 0.28
21 -0.14
22 -0.14
23 0.08
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 0.08
31 -0.15
32 0.08
4 -0.68
44 0.4
45 0.4
46 0.4
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.4
52 0.15
53 0.45
54 0.45
55 0.45
56 0.45
6 -0.68
7 -0.68
8 -0.53
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 donor
1 9 donor
6 1 12 13 14 15 16 rings
6 21 23 24 25 28 29 rings
6 22 26 27 30 31 32 rings
6 3 17 18 19 21 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <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>
90
> <PUBCHEM_CONFORMER_ID>
00D736EE00000001
> <PUBCHEM_MMFF94_ENERGY>
96.5287
> <PUBCHEM_FEATURE_SELFOVERLAP>
96.526
> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17974558101356743763
1100329 8 17764028369525319760
11045515 52 18334576798271054397
12788726 201 18117837694406622251
13004483 165 18339914901454155107
1361 2 18267300009676313970
13690498 29 17982750575317317654
138480 1 18411419561164817896
140371 6 18411986888127452211
14347332 77 18193835929908554306
14508225 48 18339638949820808701
15420108 30 17401186263715652144
15439362 3 18049437338468354241
15664445 248 18341908423467004908
15927050 60 17475799131302441332
15961568 22 18410857672954191148
18681886 176 18339356487402897690
19311894 1 17474953121624835826
21120745 212 18198081204422305660
21796203 349 17903394642005416290
23366157 5 17898841611657016049
23559900 14 18267014132706336675
24771750 20 18045790245650594431
255183 313 17767703658776726225
3004659 81 18334011653362868362
3298306 158 17691975181559724861
3380486 145 18193853556496522433
350125 39 17474678247490515976
38695281 34 17834392706391571257
4017518 198 17691129653662248980
4280585 95 18335690663504986466
4353968 344 18268717109305472486
46194498 28 17969213607409584557
463206 1 18411420643724059839
469060 322 18411706448343829600
5265222 85 16966895719005697348
6004065 56 18340196509669966379
6443956 14 18340205309741172105
7399639 24 18199731588924283714
9981440 41 17471571509183508737
> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
9.87
7.87
1.08
5.43
8.12
0.21
-12.2
1.78
-4.95
1.31
-0.13
1.21
0.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
1290.103
> <PUBCHEM_SHAPE_VOLUME>
320.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$