53316351 -OEChem-05132414253D 75 78 0 1 0 0 0 0 0999 V2000 0.0388 1.8172 -0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -4.0689 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 0.0921 2.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 2.3754 -1.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 2.4964 1.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 -0.1377 1.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -0.5368 0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9120 -0.9563 -0.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2803 -1.6960 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2289 -0.5201 -0.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9805 0.7823 -0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0312 -2.4382 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -0.1806 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -3.0555 0.6353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4061 -3.4043 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 0.5909 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -1.4583 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 -2.7231 -2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 0.6159 -1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -4.8777 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 0.7269 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 -1.2479 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 1.1125 -1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 2.0491 -1.0436 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4570 -1.1261 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 0.1603 0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5096 1.4766 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 2.6017 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -0.0020 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 1.5822 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 3.3805 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 0.1203 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 3.6372 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7234 0.1242 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0020 1.7085 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0204 0.9795 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -0.4260 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 -1.8196 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9067 -1.3740 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 1.1081 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -3.0712 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 0.0791 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 0.3675 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 1.5504 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -1.5280 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 -2.6762 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -3.6987 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -1.9862 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -0.0048 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -5.3395 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 -5.0835 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 -5.3788 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -4.0599 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 -1.1626 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 0.8155 -2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.2052 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1267 -1.9959 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8277 0.1579 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 2.2434 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 1.3766 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 -0.6738 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9063 2.1479 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 4.1391 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 3.2868 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 3.7820 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9911 -0.8164 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1364 0.9402 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 0.2194 2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 2.8412 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 3.5334 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 4.6271 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 3.5553 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5161 -0.4440 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2331 2.3722 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0444 1.0773 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 53 1 0 0 0 0 3 13 2 0 0 0 0 4 24 1 0 0 0 0 4 69 1 0 0 0 0 5 28 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 38 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 19 1 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 M END > 53316351 > 0.8 > 1 5 4 7 3 2 6 > 44 1 -0.43 10 0.3 11 0.42 12 -0.28 13 0.57 14 0.42 15 -0.28 16 0.14 17 -0.29 18 0.14 19 -0.29 2 -0.68 20 0.14 21 -0.14 22 -0.29 23 -0.29 24 0.42 25 0.14 28 0.66 29 -0.15 3 -0.57 30 -0.15 33 0.06 34 -0.15 35 -0.15 36 -0.15 4 -0.68 42 0.37 45 0.15 49 0.15 5 -0.57 53 0.4 54 0.15 55 0.15 6 -0.73 61 0.15 62 0.15 69 0.4 7 0.06 73 0.15 74 0.15 75 0.15 8 0.14 9 0.14 > 5.6 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 6 7 8 10 13 rings 6 21 29 30 34 35 36 rings 6 7 8 9 12 14 15 rings > 36 > 8 > 0 > 2 > 0 > 0 > 1 > 2 > 032D8AFF00000001 > 111.4105 > 50.996 > 10675989 125 18262238936359160028 10906281 52 18338813217052494977 1100329 8 18337946896141658760 11421498 54 18200031729696968273 11578080 2 17843671416694613616 12422481 6 17894901897900815540 12788726 201 18271820029138405896 13140716 1 18335416898089913706 1361 2 18337111176862478618 13782708 43 14490741322159779968 14117953 113 18409167684832616244 14705955 166 13912590642238915166 14790565 3 18411418427588772813 14840074 17 18408885105242337833 14955137 171 18334857165230579322 15001296 14 18334857242254900692 15131766 46 15504374641593940070 15297060 5 18201712968865147370 15849732 13 18410006624272171038 16090146 7 18200889412917388458 16728300 4 17606940829610817002 19319366 153 18187356632081146763 20739085 24 18051124805106627235 21033648 144 18040713697575828607 23569917 315 18413394232683640095 249057 3 18411135832153209550 3178227 256 18339935904524318641 3493558 16 16734975551174714901 38695281 34 18410011022593014615 4340502 62 17095245826057000985 463206 1 18337945818126141792 > 706.54 12.66 4.6 1.75 9.98 3.43 -0.05 -7.7 0.79 -1.12 -0.86 -0.64 0.06 -2.72 > 1496.519 > 390.2 > 2 5 10 $$$$