8363
-OEChem-10261502083D
29 30 0 0 0 0 0 0 0999 V2000
0.2669 0.4378 -0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5315 1.8037 0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1443 2.1746 -0.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6204 0.4978 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 1.3094 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0659 0.0536 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 0.4232 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2329 -0.1779 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3083 0.4874 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9730 0.9949 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 -1.2978 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2954 -0.3329 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3809 -0.9342 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3417 -0.4303 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9122 -1.0118 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8903 -2.2157 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1326 -1.7819 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 2.1508 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 1.7083 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 0.9459 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8268 -0.1265 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -1.6633 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 -0.3938 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8608 -1.4632 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3147 -0.1067 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 -3.2678 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8059 -1.6009 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9373 -2.4965 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4474 1.9128 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 29 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 13 2 0 0 0 0
8 21 1 0 0 0 0
9 14 2 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 15 2 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8363
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
49
38
48
8
52
26
50
6
40
30
51
32
12
47
22
3
21
28
1
20
44
9
35
5
23
41
13
36
46
7
33
39
31
11
27
37
53
34
4
45
10
29
14
42
15
43
19
18
17
16
24
25
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 -0.14
5 0.42
6 0.09
7 -0.15
8 -0.15
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 4 7 8 12 13 15 rings
6 6 9 11 14 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <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>
4
> <PUBCHEM_CONFORMER_ID>
000020AB00000002
> <PUBCHEM_MMFF94_ENERGY>
47.3253
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 10807944743228380371
11046707 91 18333730225788280429
11128504 68 17385453132969132734
11543360 7 14201398325913374171
11578080 2 17605252133858608668
12346177 29 18341321245613635797
12553582 1 18114177549120140010
12633257 1 18059586797038627257
12670546 177 13479140115637516658
13167823 11 18333452058010266746
13583140 156 15410601618906579903
13675066 3 17775566433576689460
13862211 1 18339923831440223791
1420 369 18335137634847293683
14252887 29 17418098694065215246
14386348 63 18060423491307155590
14420673 8 18197224646204515006
15239191 94 18186517722083843946
15537594 2 17967820396964384370
15885798 251 18408886265062953325
16752209 62 17823118095290707433
17804303 29 18341899614531421253
1813 80 17676493851565612484
18186145 218 12468351341029293588
18915474 69 17894917364447319822
19141452 34 18272370901680233599
193927 3 18262528094736217155
19422 9 18261680362543896309
200 152 16370441142334739348
20281475 54 18408041831579836164
20291156 8 18187363255047038052
21065199 12 17988639718339786864
2255824 54 17822578334219340308
22646028 1 17967811648094721050
22646028 28 18259982699616462690
22959321 94 18334853918203245682
23366157 5 17899418867883366877
23402539 116 17168141213621864524
23402655 69 11602814701175458286
23559900 14 18272937145588838100
23596394 208 13118273742661164712
26918003 58 17775000159677205978
2838139 119 14835294126184749233
312423 11 18114474447272001076
351380 3 17967253100303664258
42 15 18273217503799808954
4214541 1 18413109446085741849
5104073 3 18412830213108392729
559249 180 18188202109620916843
573450 72 18408039606739089633
5924683 9 17346307267587970847
602551 16 18411698786111356946
> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
10.8
1.9
1.05
4.05
0.01
-0.13
4.16
-1.98
-1.89
0.19
1.13
0.03
-0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
714.453
> <PUBCHEM_SHAPE_VOLUME>
182.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$