59819033 -OEChem-04232403123D 85 86 0 1 0 0 0 0 0999 V2000 -1.4541 -4.4879 0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -2.9778 2.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2846 -1.0022 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 0.5582 -2.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 1.2057 -1.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 2.6768 0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 4.6053 1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 -1.7787 2.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2112 0.3283 -0.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 3.0567 -0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8929 -2.1450 1.1665 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -3.2442 0.7274 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5211 -2.3011 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -1.7697 -1.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2808 -2.6191 1.1580 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9750 -2.9980 0.3208 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8771 -0.6560 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -2.8783 -2.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 -1.9573 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 0.5991 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 -4.3714 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -1.5183 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -0.4409 0.0422 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0135 0.9838 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 1.4326 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 -5.3306 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 0.8099 -0.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0741 -2.0491 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 2.5244 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 2.2225 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 2.8851 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 2.0143 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 0.3991 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 3.0373 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 3.9711 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.6504 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2370 1.4273 -3.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 4.1800 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 3.0881 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0124 -0.7697 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 5.6016 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3448 -0.6616 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -3.4294 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 -2.7750 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -1.4467 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -1.3436 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 -1.5271 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -2.9920 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -1.0744 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 -0.3709 -3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -3.4006 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -3.6158 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -2.4633 -3.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -1.5346 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 -4.4034 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -4.6133 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -5.1729 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -2.5812 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 -0.0849 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -6.2844 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 -4.9167 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -5.5338 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 1.0110 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 -2.2708 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 -2.9774 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 -1.3139 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3488 -0.4425 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 3.6843 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 2.0719 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 2.6746 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5193 0.3510 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6829 1.3139 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 3.8710 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 1.2795 -3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 2.4753 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 1.1844 -4.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 2.1120 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5741 -1.7641 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 6.2377 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 5.7288 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 5.9715 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3074 -2.6580 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4623 -2.0130 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9670 -1.5499 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8372 0.3038 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 59819033 > 1 > 1 5 6 4 8 2 9 10 7 3 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 3 > 0 > 0 > 1 > 824 > 0390C41900000001 > 119.5738 > 71.052 > 10439779 11 18267287919897478320 10815517 723 18047467825997175926 1100329 8 18410567375566184208 14020679 6 18339935929761612757 14279260 333 18267867186758990958 14394314 77 18196086651342687129 14725015 67 18337383842634671761 15264996 163 18192138305382651556 15320467 1 18411136930815310128 15927050 60 18196934603363582671 15968369 153 18201154451048280835 16112460 7 18341617031126348104 19319366 153 18333734598049449582 20764821 26 18409162242771552408 21133410 62 18187916253962135605 3383291 50 18411416194348678035 392239 28 18337116679031998435 463206 1 18411980252472135852 86090 222 18261960742678720657 9896288 288 17839461085976714480 > 802.44 14.05 7.62 2.01 9.64 1.52 1.07 -1.09 -2.64 -2.04 -3.26 -1.4 -0.66 -1.36 > 1640.024 > 459 > 2 5 10 $$$$