131751006 -OEChem-03242305213D 53 57 0 1 0 0 0 0 0999 V2000 -4.0203 -0.1346 -0.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 2.0479 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 -0.2358 1.2961 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.3144 1.0546 0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -0.3126 0.8829 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9515 -0.8429 0.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1803 1.0998 0.3451 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2138 -0.5643 -1.1035 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2185 0.9514 -1.2964 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8101 -0.2945 2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 1.4836 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -0.4248 2.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 -1.1289 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 1.5976 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 1.1921 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -1.2352 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 -0.3071 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -2.5121 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 2.1297 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 -0.9697 -3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -0.8554 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -3.0693 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 -2.2458 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 3.5020 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 0.0742 -1.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -1.9306 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 1.8858 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -0.9918 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 1.2126 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 -1.1274 2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 0.6303 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 2.5748 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 1.1226 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 0.2665 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -1.4372 2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.6901 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 1.3294 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 1.4393 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.8367 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 -2.3189 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 -0.9219 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 -3.1592 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 -1.1807 -3.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5294 -1.6156 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 0.0615 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -4.1483 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 -2.7032 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 3.7163 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 3.5946 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 4.2505 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0222 0.7694 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4354 -0.8706 -2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 0.5061 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 19 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 131751006 > 0.8 > 1 6 12 9 5 8 2 11 7 4 10 3 > 21 1 -0.36 12 0.27 13 -0.14 15 0.27 17 0.12 18 -0.15 19 0.57 2 -0.57 21 0.08 22 -0.15 23 -0.15 24 0.06 25 0.28 3 -0.81 4 -0.48 42 0.15 46 0.15 47 0.15 5 0.14 6 0.27 7 0.3 > 4.4 > 9 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 cation 5 3 5 6 10 12 rings 5 4 5 7 13 17 rings 6 13 17 18 21 22 23 rings 6 3 6 8 9 14 15 rings 6 5 6 7 8 9 11 rings > 25 > 0 > 5 > 0 > 0 > 0 > 1 > 1 > 07DA5C5E00000001 > 104.1308 > 48.057 > 10366900 7 17702938257354602384 10498660 4 18336824286032149759 10863032 1 18272377451563245648 11578080 2 17703527561475590648 11582403 64 16188538922040908976 11640471 11 17530964700221309726 12035759 4 18114184116046014479 12202030 40 17632589265847758894 12553582 1 18267024049675007683 12788726 201 18411975871652914849 13009979 54 18042383825004113386 13140716 1 18263635324852591731 13224815 77 18259706718013674177 13538477 17 18115012099873141939 13965767 371 17682665234323815784 14022347 108 18336834177442182939 15420108 30 17112658542397526625 15664445 248 17980212103109200653 16752209 62 18336540522006590925 16945 1 18335431195940667850 17349148 13 18190998176264416007 18186145 218 18334017189796479687 18915476 22 16701726199323293874 19765921 60 17241609605194424304 19862831 5 17894635863452937654 20600515 1 18339912779502934321 20642791 178 17183361516519055419 20715895 44 17464220904885507637 20905425 154 17541934734006157537 21197605 99 12856524532924602146 21475661 188 13841638010179724391 21756936 100 16952569898886507420 22112679 90 17968089781539441848 22149856 69 17691963771056414417 23526113 38 17775287161960497338 23557571 272 18268147737193645106 23559900 14 18342179990207429596 2748010 2 18123179375845735955 298252 57 17827951454170214514 3286 77 16630527314875960135 34934 24 18191579955169911593 350125 39 17978787913998344107 4340502 62 16298099909194466035 469060 322 15938688343934747073 474 4 15502649446765744590 484985 159 15980074777363257670 5262128 65 18119836804456831652 81228 2 18272369776393501537 9709674 26 18272656757164591412 9981440 41 17247241416065296784 > 492.79 6.72 2.93 2.14 1.45 0.75 0.23 -0.35 3.29 2.37 -0.04 -2.5 -0.6 0.62 > 1085.535 > 263.9 > 2 5 10 $$$$