7657 -OEChem-09042104183D 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 > 7657 > 0.6 > 1 9 5 8 3 2 4 7 6 > 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 > 4 > 3 1 1 acceptor 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001DE900000001 > 38.5446 > 15.223 > 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 > 302.82 10.88 1.4 1.32 0.02 0 0.18 0 -5.33 0 -0.24 0 0 0 > 640.291 > 169.9 > 2 5 10 $$$$