51378328 -OEChem-05062413493D 42 45 0 0 0 0 0 0 0999 V2000 4.1963 1.8272 -0.0018 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 -0.0899 0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 -2.2103 -1.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 1.6798 -0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 0.8141 1.0236 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7953 -0.3324 -0.8648 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 1.2348 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -0.7829 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 0.5212 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 0.3450 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 0.6172 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 0.9214 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9086 0.0124 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 1.8820 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 0.1427 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 1.4371 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -0.3023 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0716 -1.7549 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -1.1460 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2114 -1.4097 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 -0.0960 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4351 -1.0300 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6119 0.4926 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6653 -1.5920 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8420 -0.0693 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3686 -1.1117 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 0.5490 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5969 1.6744 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 2.6895 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 2.7333 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 -0.3677 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 1.9861 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -1.1502 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9485 -2.7860 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 1.7766 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9642 -2.1544 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2180 0.2647 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 -1.4147 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 1.3025 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0752 -2.4040 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3895 0.3041 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3263 -1.5494 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 21 2 0 0 0 0 5 35 1 0 0 0 0 6 12 2 0 0 0 0 6 19 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M CHG 1 5 1 M END > 51378328 > 0.8 > 1 68 54 48 110 74 91 31 53 99 79 112 119 102 39 2 133 43 62 81 37 45 139 107 58 64 59 80 28 84 72 49 120 52 86 38 55 76 73 115 5 122 98 88 13 121 131 103 106 66 130 100 24 12 105 109 27 85 123 65 44 61 134 50 51 46 15 11 16 42 63 97 77 136 4 71 47 32 9 96 101 60 56 69 87 6 57 116 41 34 113 89 29 35 104 78 17 126 93 132 90 128 111 127 70 137 21 25 94 20 14 114 95 135 125 75 33 18 3 36 118 23 40 129 67 22 19 82 138 108 10 124 30 117 92 26 7 8 83 > 40 1 -0.24 10 0.08 11 0.42 12 0.64 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.69 2 -0.36 20 -0.15 21 0.21 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.4 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.46 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.18 6 -0.66 7 0.1 8 0.09 9 0.46 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 6 1 6 8 9 12 19 rings 6 13 22 23 24 25 26 rings 6 5 8 9 18 20 21 rings 6 7 10 14 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 030FF89800000001 > 93.1925 > 50.809 > 10 15 14620797094159617015 10165383 225 11384114155447737464 10299344 5 18273215313725216635 106641 1 18343013407616351864 10670039 82 15140952933967655191 10816530 90 13542178442153309826 11135926 11 17821725023561367195 11386260 185 12973895805772237926 11828532 37 17604158128462392346 11991303 11 14634877495910178595 12516196 113 17989208144318735025 13073987 5 17846503573694891649 13177829 20 17203325623927584691 13533116 47 18202569474952193704 13673619 4 17894629258110105125 13685833 64 18407760330722460797 13862211 1 18186522103219608693 13885169 127 18334292034040485229 14251757 52 13183018523259100842 14251764 18 18201720673877577165 15183329 4 13262394449585184485 15510794 2 18187364359887555883 15510800 12 18187097134415380786 17093844 174 15841554077313339947 1754911 235 7925914756312765579 1768 124 18272369771708462502 18335252 114 11530480038818578774 190975 80 18343015609958680422 2026 5 17895188857699112771 21130935 74 18269272370612870466 21150785 3 12612752415371910753 21267235 1 18040718051960951368 21304304 249 18187644683628804706 21585482 111 10231217930950680459 21781051 124 16226063205418666657 21792934 111 18410570674365467769 22224240 67 17203324520099988535 23522609 53 18120689957194201445 23569943 247 18188487957064798491 23576562 1 11314895512721588795 249057 25 18272103712007966465 249057 3 13623535670556950152 3383291 50 18113622296249774099 3663271 9 17560807602279019051 4066623 53 15719396140006020678 4093350 32 16200439039783911998 4169191 19 11312062041677387555 4340502 62 17275105033218529388 445580 37 12685082680062399295 5104073 3 17915744176103515424 5718773 13 18187922816778074298 5758199 1 11383837073958716125 58902169 19 12685097007282242051 59682541 35 18271800251145473122 59682541 52 12324237244471190928 59755656 215 17167576072823717994 6328613 192 9295288344329036133 6438161 24 17822008718017590115 6441014 3 17047688379007556550 68570916 9 17631443648020445013 9962374 69 18262231243602286181 > 512.24 26.45 1.86 1.16 22.81 0 -0.06 -12.67 -7.98 -1.59 0.48 -0.06 -0.18 0.12 > 1115.479 > 277 > 2 5 10 $$$$