7657
-OEChem-10261501453D
29 30 0 0 0 0 0 0 0999 V2000
-0.0020 0.0001 -0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1747 0.0002 -1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1754 0.0002 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3407 0.0002 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 0.0001 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 1.2080 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8853 -1.2081 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -1.2080 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 1.2080 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9765 1.2078 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 -1.2081 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 -1.2082 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9746 1.2079 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 -0.0003 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5196 0.0000 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 0.8870 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 -0.8863 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 -0.8868 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 0.8874 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 2.1559 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 -2.1551 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 -2.1556 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 2.1551 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4009 2.1483 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3991 -2.1486 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 -2.1487 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 2.1484 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3703 -0.0004 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3677 -0.0002 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 12 2 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7657
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
8
3
2
4
7
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 0.42
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 0.15
3 0.42
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <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>
00001DE900000001
> <PUBCHEM_MMFF94_ENERGY>
38.5446
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13901906700241266419
12251169 10 18410855485897965951
12346177 29 16153974773510174447
12363563 72 15502095249834054622
12707595 3 14707212131932919860
12892183 10 18410575088958046234
13675066 3 18410575046008373502
14123260 362 14620798214755723675
1420 369 16660647370882993435
14252887 29 17312817182887842364
14341114 176 18411423895166406840
14341114 328 18342460382404027688
14576447 43 12396297033279559512
15188451 53 17968372450823353907
15239191 94 15791734096085973270
1741750 31 15339115757966728199
17870717 6 12179839481616683937
1798214 20 12757144688730458784
1798214 55 15769777957086395996
1813 80 16370733603558303374
18186145 218 13542467578818951742
18915474 69 12324249355777714608
19050596 39 18410856576819665276
193927 3 15647059239438090616
200 152 14634866466117565597
20281475 54 17240772812568980935
20432913 95 17385723594958502402
204376 136 16630808802990735143
20671657 53 14056722361258894591
20871999 31 8862939477044810069
21065199 12 18410855442948292672
21503847 285 17988928881687953600
21713013 43 11314318256110551089
22646028 1 15719391737131667241
22646028 28 15719391737121111179
231179 274 15697998539801577122
23402655 69 10447934992308785106
23403322 49 13912320192316723369
23503953 91 18335421274597959857
23557571 272 13398337044793578229
23559900 14 18126873545693701967
23596394 208 11025802019751882798
27216 239 17489872644157261907
2838139 119 14977447738414495721
312423 11 15430329004923789318
32948 21 10881668131372836135
351380 3 15647055949466774929
4028521 119 13038909915073064491
42 15 18187366514774098350
5281201 14 10447927304074517914
59027123 10 9943534019801770170
5924683 9 18341608274352883663
633830 44 13398642644548680405
90316 7 18187939343817647285
960060 61 11963392963667113411
> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
10.88
1.4
1.32
0.02
0
0.18
0
-5.33
0
-0.24
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
640.291
> <PUBCHEM_SHAPE_VOLUME>
169.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$