70680663 -OEChem-05062419583D 51 52 0 1 0 0 0 0 0999 V2000 -4.4505 -0.5867 -1.1854 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 2.7047 1.1891 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 0.4491 -1.9912 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -1.9292 -1.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -1.2833 -0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2642 -0.6862 0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 0.7876 0.3372 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 0.5488 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -1.6031 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7542 0.5806 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 -0.0360 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5857 -0.4589 -0.0934 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0901 -1.9058 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 1.3303 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 -0.9619 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 0.8447 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8063 -2.1109 2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1589 0.8689 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -0.3824 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2175 0.2159 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 1.7706 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -0.5215 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 1.2976 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5214 -2.6219 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 1.1930 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 2.4963 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 -2.4670 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 -1.0945 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 0.5581 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0951 1.4096 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8938 0.0871 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 -1.9048 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 -2.4785 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 2.0699 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 -2.0305 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4148 -2.8804 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6159 -2.5580 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 -1.3271 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 0.9801 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5325 1.7956 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8416 0.0591 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -0.2925 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 0.2092 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 1.2584 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 2.8423 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 -1.2622 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 -2.7456 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 -2.0724 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 -3.6202 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 1.4544 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 3.2453 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 7 50 1 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 18 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 31 1 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 15 22 2 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 26 51 1 0 0 0 0 M END > 70680663 > 1 > 1 75 9 47 28 76 41 63 11 36 73 62 56 22 42 26 40 53 44 71 70 2 68 27 38 31 58 50 32 48 19 60 34 54 72 67 24 23 52 46 64 57 25 20 17 7 37 74 12 66 78 16 33 15 45 55 6 30 61 29 18 43 5 77 69 51 3 35 10 39 21 59 49 4 13 14 65 8 > 27 1 1.45 10 0.36 11 -0.01 12 0.06 14 -0.15 15 -0.15 16 0.05 19 0.57 2 -0.08 21 -0.15 22 -0.15 23 0.17 25 0.44 26 -0.11 3 -0.65 34 0.15 35 0.15 4 -0.65 45 0.15 46 0.15 5 -0.57 50 0.37 51 0.15 6 -0.85 7 -0.49 8 -0.57 9 0.36 > 9 > 8 1 20 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 8 23 25 26 rings 6 11 14 15 16 21 22 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0436805700000001 > 39.9722 > 40.615 > 11273773 46 18188209784891538066 11315181 36 15410894081010857851 11315621 246 15791736355835305779 11809386 21 18190172396003769472 12107183 9 17989211434516885041 12166972 35 18187086127394830980 12592606 108 18202843266643966295 12760667 363 18343299258204679988 13073987 5 17773590723172661033 13631057 29 13046238216413669097 13685833 64 18341612607995490552 13782708 43 18333445448256058354 13955234 65 18198337567179184016 14251764 30 18113340833677429554 14528608 73 12324237265471260360 14767858 380 12685092604945686971 14955137 171 18261398905417494053 15021287 119 17989491839904469985 15131766 46 12533902064858679258 15183329 4 18202281407459062340 15352257 5 17967254199736469898 15361156 5 18336829787843246781 17134984 74 17603305943555511298 18335252 98 17895484742685979744 18608769 82 18041002872727833018 20832881 197 18343018900041032880 21130935 74 17774714363947928430 21150785 3 16298109804519690060 21267235 1 18343587318125975732 21682296 61 18410575119576952167 2303208 19 18113616819649025625 23081809 10 17060054908021622564 23522609 53 18126874739553217560 23559900 14 18269260413133949676 23569943 247 18339071593173738331 2748736 6 8286202751760544806 3004659 81 18262234427391650046 335352 9 18273493473061333621 34797466 226 16370733638593034356 4107672 100 17167858626375264205 439807 62 18187929439553996962 444769 64 18272932717830743607 46194498 28 17749387101160481236 5104073 3 17274541069605496179 5381727 24 17418093214409502117 5470011 282 18186811271184386702 6608658 132 13767915819407997207 8863177 126 18263648522865339466 999808 66 18334863813591890874 > 510.22 21.05 2.59 1.52 12.49 0.01 0.07 -11.53 1.28 1.86 1.2 -1.93 -0.53 0.86 > 1025.059 > 302.8 > 2 5 10 $$$$