9626309 -OEChem-06181321163D 52 56 0 1 0 0 0 0 0999 V2000 0.7034 -0.9695 -2.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -0.1877 -0.8518 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 -0.4035 -0.3563 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3063 -1.2413 0.4726 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 1.9408 0.0186 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9554 0.7221 1.1488 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0664 0.4904 -0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9072 1.7863 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 -0.3569 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 2.2040 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7084 1.4662 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 0.2073 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 -0.7969 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 -0.9955 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -2.2247 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 0.1064 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 -2.3057 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -0.0699 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8032 1.0218 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 -3.3557 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -3.5303 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 -4.5679 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 1.2473 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 1.8566 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -4.6550 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6241 3.1347 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 2.3025 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7278 2.9116 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5967 4.2624 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 2.7160 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5641 0.3877 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 0.3013 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1213 1.4261 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 2.7046 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6711 -1.0125 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5775 -0.9780 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0085 2.8200 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7609 1.3796 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 0.3475 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3928 -0.2592 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 1.0654 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 -3.3185 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 -3.6245 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 -5.4400 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 0.6073 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 1.6962 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -5.5969 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 2.4648 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 3.5518 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5244 3.9257 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1885 5.0961 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8322 4.6522 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 13 1 0 0 0 0 3 40 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 9626309 > 0.8 > 2 65 34 60 57 49 53 43 7 36 52 8 42 51 24 62 66 67 21 1 25 32 59 50 55 33 61 10 41 19 63 48 22 29 23 40 17 54 16 9 31 64 26 38 39 27 13 68 56 47 58 15 14 46 35 28 37 45 30 3 44 18 20 4 11 12 6 5 > 38 1 -0.57 10 -0.29 11 -0.29 12 0.33 13 0.54 14 0.09 16 -0.15 17 0.31 18 0.31 2 -0.51 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.37 37 0.15 38 0.15 39 0.06 4 -0.62 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 6 0.14 7 0.06 > 5.6 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 15 17 20 21 22 25 rings 6 19 23 24 26 27 28 rings 6 4 14 15 16 17 18 rings 7 5 6 7 8 9 10 11 rings > 29 > 0 > 3 > 1 > 0 > 0 > 1 > 2 > 0092E2C500000002 > 108.5595 > 40.634 > 10319688 45 17836366321300751310 10411042 1 17688874555013142571 10675989 125 17980205184196630833 10693767 8 9294127246975474225 11135609 127 17760359999815518229 11135609 187 18263073337536567805 11135609 201 18270689671566512161 12107183 9 18262227817099625242 12166972 35 12103553200044280728 12788726 201 18266445681027156491 12925494 130 18412260623731721170 12988421 55 18261103024861587845 13248334 5 17905888072632418363 13540713 4 18270421419845423342 14068700 675 17901944467804562399 14415360 78 18337094714607190165 14565420 104 18194125118909843905 14844126 61 18118124903397210339 14849402 71 17906737994788022899 15152005 77 12179855996052106209 15513586 35 17026304380710488813 16120349 189 18335698296110829765 16992779 147 17693681229028400585 16994733 274 16916793929644375331 17844677 252 18193561301605007408 17980427 26 18196078946508890719 18393751 57 18261116223502108677 19304671 126 17700703865539896325 20554085 129 18200294534155320667 20691028 202 18410571777918972072 21033648 29 18335997371667970061 21133410 32 15481525659622177069 21307412 95 8862663444303276097 21401589 2 18271257053477692323 21424621 283 18340205198203878017 21814621 53 18272365421987604458 23522609 53 17532107145329114748 23523787 8 15482090675761492221 23559900 14 18267609952108174926 23929065 36 18197769101980975115 24180151 40 18188756332565738699 2748736 6 18341608183652311056 283562 15 18409165554772378387 2838139 119 17988915665593828316 3627633 1 17978511159128316839 3663271 9 18115300220245577272 3886686 26 18335983185190966460 4058900 60 18268996388646176217 4073 2 18409730703737960146 4144715 1 18265060305033677816 4938544 92 18337109081192549630 5104073 3 18190163755120063128 57634706 229 18270982175270464297 5969126 39 18127966623788204519 6009941 240 18413388753116551784 6327066 14 18336824200312450933 6371380 46 18266751173418678486 6695519 79 18051727402851932475 9896288 288 18188777261218536211 9981440 41 18335710412371554499 > 575.99 19.33 5.71 1.26 30.64 4.83 0.21 -26.53 -3.51 -10.52 -1.82 0.09 -0.08 0.53 > 1289.667 > 309.6 > 2 5 10 $$$$