18730 -OEChem-05112416433D 39 43 0 0 0 0 0 0 0999 V2000 -6.5011 -0.9800 -1.1370 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 0.1883 2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -0.5893 -0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 0.6810 3.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 3.8934 -0.9015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -5.2541 -0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 1.2441 -0.9809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 0.0532 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 0.3428 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 1.0813 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -1.3653 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 0.6080 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 0.7005 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 -1.5946 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 0.5112 2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 0.3732 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 2.4326 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -2.4774 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 0.9104 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 1.6434 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -2.8975 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 0.6764 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 3.3723 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 -3.7776 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 0.9429 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 2.9777 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 -3.9875 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5430 0.2907 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 0.1686 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 2.7706 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -2.3430 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 1.1161 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4436 1.3281 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -3.0618 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 0.7056 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 4.4113 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -4.6169 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 3.4456 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 -5.8836 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 5 26 1 0 0 0 0 5 38 1 0 0 0 0 6 27 1 0 0 0 0 6 39 1 0 0 0 0 7 25 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 2 0 0 0 0 16 29 1 0 0 0 0 17 23 2 0 0 0 0 17 30 1 0 0 0 0 18 24 2 0 0 0 0 18 31 1 0 0 0 0 19 25 2 0 0 0 0 19 32 1 0 0 0 0 20 26 2 0 0 0 0 20 33 1 0 0 0 0 21 27 2 0 0 0 0 21 34 1 0 0 0 0 22 25 1 0 0 0 0 22 35 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 27 1 0 0 0 0 24 37 1 0 0 0 0 M END > 18730 > 0.6 > 1 3 4 2 > 39 1 -0.27 10 -0.14 11 -0.14 12 0.09 13 0.08 14 0.08 15 0.63 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.08 27 0.08 28 0.57 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.57 5 -0.53 6 -0.53 7 -0.48 8 0.71 9 -0.14 > 1.4 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 2 8 9 12 15 rings 6 10 13 17 20 23 26 rings 6 11 14 18 21 24 27 rings 6 3 8 10 11 13 14 rings 6 9 12 16 19 22 25 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0000492A00000001 > 83.9867 > 55.974 > 10165383 225 17541997247524514172 10693767 8 18130231441658209950 10930396 42 17898261980974004802 11045515 52 17758960320394150558 11101153 10 17760093913664612958 11227688 84 17689464605841021051 11421498 54 18131350826073082297 11443803 9 17900518370783908792 11488393 25 18334859407203638315 11578080 2 17317651683501228089 11582403 64 17677879300704676328 11725454 13 17604139419505962889 11763715 3 17619088139411879494 12293681 160 17773880989589133856 12553582 1 17762644805656047698 12730499 353 18335424607840864645 12788726 201 17275393088512359531 13009979 54 17416124967065834091 13140716 1 18124630628421081906 1361 2 18262797509824692677 13681431 1 18120087286991712592 13911987 19 18118147813380151078 15219462 58 17832473835811371145 15324884 4 17751951200340147008 15842332 3 17773050669589687977 17138139 8 17630308969105452615 17980427 26 17910153223674086633 1813 80 17770219349496102311 18915476 22 18336558174174497769 19319366 153 18129084762425191271 19930381 70 18408318865697759837 21344244 246 18411699851316487790 22182313 1 17531830003652223275 22907989 373 17401213760006350756 23419403 2 17608408720082404361 23522609 53 17988938752093090425 23559900 14 18124292949570809973 238 59 18335704922727804549 4409770 3 17690555712401447190 46194498 28 18189041024461358477 484989 97 18264781024147646974 57527295 17 17607812690433546987 6442390 28 18193830681405056599 70251023 43 18192994825119426085 7471813 234 17905612103544785830 7970288 3 17693371145195935671 81228 2 17182522009922492026 > 545.75 8.74 4.98 1.77 15.09 5.55 1.39 -4.03 -5.25 -8.14 -0.78 1.19 -0.49 -0.39 > 1243.483 > 287.2 > 2 5 10 $$$$