54645135 -OEChem-04262404123D 66 69 0 1 0 0 0 0 0999 V2000 0.5501 1.8667 -0.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 4.4752 -1.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 1.6079 0.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1182 -2.8674 0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7214 -1.6988 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 1.1143 -0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 0.4225 -0.6745 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 -0.3832 -0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -0.7151 -1.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 -1.3075 -1.3227 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 2.3202 0.3548 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0848 1.7526 0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1359 2.1174 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 2.7303 -0.6850 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8972 1.2296 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 0.8023 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 4.1963 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 1.3379 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 0.8463 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 0.5900 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 -0.5210 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4122 -1.0144 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7569 -0.8208 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 -2.2521 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4545 -0.3992 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3251 -0.3795 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 -1.5569 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 -2.8748 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6998 -1.0220 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9029 -2.2597 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6572 -0.6746 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8530 -1.8522 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4211 -1.4110 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1390 -2.1828 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2394 -1.2165 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 3.1075 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 2.7326 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 3.0910 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 1.6791 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 2.5998 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 0.2096 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 1.1833 2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -0.1798 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 0.6472 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 4.8542 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 4.4248 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 0.4022 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 1.4188 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 2.3102 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 5.4125 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9727 1.4499 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 -0.8922 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 -2.7422 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3734 0.5570 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7534 0.1865 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1001 -1.9083 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0130 -3.8390 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4660 -0.4898 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0349 -0.3036 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4436 -2.4254 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0367 -2.8086 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8739 -2.0667 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3956 -1.2278 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2851 -1.5356 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2365 -0.1219 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7199 -1.6633 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 50 1 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 47 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 52 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 54645135 > 1.2 > 1 28 33 17 14 31 8 12 7 29 34 27 37 26 20 36 13 16 22 25 19 4 21 6 24 18 30 23 11 35 3 15 10 32 2 5 9 > 44 1 -0.56 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.68 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 47 0.37 5 -0.36 50 0.4 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 0.31 8 -0.55 9 -0.42 > 12.2 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 1 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341D18F00000001 > 99.972 > 60.957 > 10411042 1 18409165498484344060 10625338 86 12607407667458211411 10930396 42 14405182859689756299 11135609 201 10303816462453084212 11409948 8 18129928041848989810 11411753 29 18261103080485991205 11421887 21 11386364799884208502 11421887 45 8502073116959940542 11456790 92 17489313018709228699 11607047 191 11671778261430937404 11607047 74 18043255841701733204 11672396 167 18342170125237958271 12013929 2 18187078465690061053 12047536 79 14044917918608296940 12144603 126 17703228533273632096 12539745 222 18131070385640599937 13383665 225 14924488751577141247 14202775 3 18262804094753829987 14359421 15 17895189966175182770 14675020 138 15626233437273790669 15219723 13 18408609172383181195 15320294 125 17489585675448116053 15419008 145 17704079469695874097 15538507 64 17488758762519305913 1754911 235 12107507030788296491 19301679 30 17274554126596407932 20105231 36 18187648033655823147 2026 5 18337951195235870486 20766409 102 10881669197464638967 20771845 65 18343020012855164464 20982279 24 17822305625972462475 21130935 74 18056193820757646019 21792965 96 17677330503724174013 22899556 105 18042120952327586962 22899556 56 17345481384058750817 24771293 8 10447920672613572704 25242607 90 18343009004736926458 25269216 80 17167577168583671413 255183 451 18334011709524582300 2851757 41 18341898446870737494 3918712 181 9079116648356883350 439807 62 18342176682982391206 4403749 210 10519691324414277917 44389302 135 17632296765532394198 5372103 7 9439402436724086052 54039377 194 18410573976561516565 54583773 228 11097861809451860177 5719381 82 18409164398787534698 57527295 17 17314221160147050496 57828716 42 18411420602208684166 6201320 215 17775293721694890353 9937071 3 18409728482290296331 9980921 7 9727628406814501483 > 666.03 42.1 3.95 1.35 17.05 3.35 -0.23 -53.14 -9.85 -6.89 1.19 1.78 0.24 0.58 > 1412.823 > 370.6 > 2 5 10 $$$$