60193816 -OEChem-03292401533D 74 78 0 1 0 0 0 0 0999 V2000 -5.0501 0.9608 0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 -2.9830 0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 5.3966 -0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 -1.3224 1.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -0.7165 0.7568 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 2.6237 -0.3252 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 -1.6324 -0.7309 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 -0.4692 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -1.5312 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -0.7255 2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 0.9445 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -0.8817 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 1.3858 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -2.5119 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 0.6692 0.2441 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2629 -2.8779 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 1.9329 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 2.9839 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 -4.2148 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 -1.7621 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 1.3991 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 -4.5767 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -2.1281 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 -1.8582 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 -3.4616 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 2.0725 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 3.4265 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 4.1563 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 3.2400 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 4.2657 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 -2.6937 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 -3.3641 -2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2429 -2.1578 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 6.4112 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -1.2839 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -2.5353 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -1.4334 3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 0.1542 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -1.9136 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 -0.2455 2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -3.3512 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 -2.3555 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 0.6140 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -3.0085 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 -5.0147 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 -4.1635 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 -1.5634 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 -0.8262 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 2.4837 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 1.1924 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 -5.5021 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 -4.7738 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 -2.1826 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6861 -1.3387 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 -3.7250 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 -3.3630 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 1.2928 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 3.8748 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 2.8103 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 4.2050 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 4.9257 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 3.3386 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 -0.7117 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6948 1.4267 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 -3.4448 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7255 -4.1824 -2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 -3.7790 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 -2.6496 -3.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 -2.9627 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7868 -1.6921 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1180 -1.3981 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 7.2336 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 6.8178 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 6.0617 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 64 1 0 0 0 0 2 24 2 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 7 63 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 32 1 0 0 0 0 31 33 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 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 60193816 > 1 > 1 40 24 11 57 23 39 14 52 4 35 45 55 18 32 20 16 8 17 37 13 38 48 53 6 3 27 49 36 21 7 58 29 25 46 2 44 28 5 15 9 56 26 19 30 50 33 10 51 22 43 54 42 41 31 47 34 12 > 30 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.27 15 0.48 18 -0.15 2 -0.57 21 0.28 24 0.69 26 -0.15 27 0.26 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.3 34 0.28 4 -0.69 5 -0.66 57 0.15 6 0.05 61 0.15 62 0.15 63 0.37 64 0.4 7 -0.73 8 0.16 9 0.21 > 9.4 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 3 31 32 33 hydrophobe 4 4 8 9 10 rings 5 6 11 13 17 18 rings 6 16 19 20 22 23 25 rings 6 17 18 26 28 29 30 rings 6 5 8 11 12 13 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C1800000001 > 87.731 > 66.155 > 10556698 54 17392990216463356039 10940486 97 18200035019489007145 11069576 57 18054488460547556111 11093857 51 17765975578299603307 11477941 20 18267315244558654062 11513181 2 18341608269461317407 11763715 3 18193578700270123942 12788726 201 17756153289089768970 13540713 5 18130517422371448979 13757389 114 17909838639047659253 13761468 95 16814901980681948078 13911987 19 17467909666979789693 14114206 34 17750513975296912123 14790565 3 17111853665859630536 14910302 57 17985254188926319562 14955137 171 18118990025984777089 15297060 5 16611379015737520656 15484559 13 17542756034890968291 15705408 1 18409171034501237636 15803439 3 17328574532643117366 15968369 26 18117843424504410982 16994733 274 14274604776954604341 19319366 153 17028261176600395521 20028762 73 18124020493540507360 20775438 99 17835191810852890997 23576562 1 18408882902863430765 24893989 43 16464934241067782549 25019877 29 17483928817678868602 255183 451 18341891918209146223 3388396 114 18191612834109830222 4280585 95 18339069398592772554 46194498 28 18046036484969563399 463206 1 18262819384013807994 6669772 16 17763194930752214214 6700243 42 17628099818538926854 70251023 43 18411418440500152515 > 662.17 10.78 8.7 1.82 0.07 11.78 -0.09 -17.44 -6.02 6.29 -5.36 -0.53 -1.25 -1.48 > 1409.679 > 371.4 > 2 5 10 $$$$