44263691 -OEChem-03282409053D 66 69 0 1 0 0 0 0 0999 V2000 4.4883 0.8767 0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 -1.6863 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -0.5808 2.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3538 -0.2177 -0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 0.3826 -0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 -3.3723 -1.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3362 -2.4466 0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 1.4580 -0.3247 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5213 0.6006 0.7421 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7347 0.9352 -0.4525 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0159 0.9147 0.8933 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2772 1.2153 -0.2795 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4324 1.5290 -1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 0.6572 -0.5427 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0332 1.9028 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -0.8613 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 -0.8023 -0.5522 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5237 2.8784 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 0.3345 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 0.8778 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -0.0401 1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 2.6918 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 -0.2564 1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 0.1609 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 0.7856 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9316 -0.2149 -0.4885 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8022 0.7032 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -2.9521 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 0.9653 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -3.7711 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9283 -1.4067 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4196 -1.2610 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 0.7892 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -0.0724 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 1.9087 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 0.5721 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 2.2545 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 0.9347 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 2.9327 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 1.8894 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -1.4460 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -1.3622 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 -1.0442 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 2.8644 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 3.4399 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1305 3.4424 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -0.0835 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 1.6264 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 3.3698 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 2.9959 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 2.8768 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 -0.8746 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 -0.5970 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 1.0918 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 1.7704 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 0.4831 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -1.2028 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 1.9930 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 0.8332 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 0.2561 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 -3.3098 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 -4.7745 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1336 -3.8558 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7034 -0.5096 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8719 -2.2162 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7845 -0.9816 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 21 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > 44263691 > 1 > 1 20 15 16 11 12 19 17 13 18 14 7 10 8 21 3 4 6 9 5 2 > 23 1 -0.43 11 0.06 12 0.14 14 0.28 17 0.28 19 -0.28 2 -0.43 21 0.49 23 -0.14 24 0.14 26 0.28 27 0.66 28 0.66 29 0.06 3 -0.57 30 0.06 31 0.66 32 0.06 4 -0.43 5 -0.57 52 0.15 6 -0.57 7 -0.57 > 7.8 > 8 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 14 16 17 rings 6 10 11 12 19 21 23 rings 6 12 19 20 24 25 26 rings 6 8 9 10 11 13 15 rings > 32 > 5 > 3 > 0 > 0 > 0 > 1 > 5 > 02A3690B00000001 > 89.0119 > 40.808 > 10 15 15410900690686127065 10693767 8 18187358801335439707 11089746 13 9007060158362874809 11828532 37 16878517855196069147 11963148 33 18337383933177761542 12236239 1 17060342916107723312 12553582 1 14908172015341009920 12596602 18 17060339617693860400 12623949 98 18272097054259486270 12633257 1 15625937686300235757 12788726 201 16272215154175589395 13073987 5 18201719518199344537 13383668 1 17895460463521420186 13533116 47 18413392055455811237 1361 2 18408608041187185979 1361 4 18413952789085691639 13782708 43 18264770965645352798 13911987 19 18267319784397400068 14294032 229 15503475069157192125 15082195 135 17968112936151214374 15183329 4 16732979838575355745 15475509 35 17632289082368475747 15510800 12 18040446502933412651 15537594 2 17632852044937280327 15721738 202 17775571905497374262 17492 89 18270120102113536118 18335252 114 11314305065976217810 18393751 57 17982429784373600768 19315092 285 17916865691466194002 19841028 212 18341333305808859123 20567600 247 18272646870667314743 20771845 171 18186529813387415142 20775438 99 18044931509816488179 21033650 10 16444476654538047412 21285901 2 18040998393625192900 21344244 181 18186807998113956171 21781051 124 15575013775184639321 22393880 68 17749378227520293557 23559900 14 17750800032772034701 23569914 152 17398356782616487207 23569943 247 17974851670697954514 25223398 141 14852466474596307049 2838139 119 14129051522348529111 33382 64 18273497866606940743 335352 9 16950280745199059384 4066623 53 15285357340350670750 4340502 62 17917426570865141204 45266715 3 17821728308699931850 46194498 28 18040997370985256637 484989 97 16734120123007876073 5104073 3 18059856095487706616 513532 50 18260256465285139704 57527295 17 17752209383682851202 59755656 215 18186800304982788674 6004065 56 18335984271954666832 70251023 43 18409731733928724681 > 617.46 17.22 3.06 1.63 15.79 2.43 0.49 9.96 -1.06 -3.58 -0.93 0.04 -0.08 1.42 > 1310.002 > 339.9 > 2 5 10 $$$$