56926463 -OEChem-04262401313D 77 79 0 1 0 0 0 0 0999 V2000 -3.5736 -1.1955 -0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 3.5366 1.5344 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 0.7916 1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -0.7999 -2.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 2.7968 -0.5088 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 1.6506 0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 0.7879 -0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -2.6820 -1.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 3.0080 -0.1325 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5691 4.0618 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 2.8361 -0.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2282 3.1550 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 -0.6302 -0.5903 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3899 5.4209 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 1.3852 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 1.1254 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 -0.8872 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 3.6464 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 2.3388 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 -1.3483 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 -4.0678 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 -0.2320 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -3.5929 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 -2.9524 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 6.4618 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 -0.6053 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 -3.3776 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 -2.4559 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -4.6684 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 0.6703 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6099 -1.6203 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9441 -2.8533 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -5.0483 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 -4.1436 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7148 0.9312 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 -1.3596 1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 -0.0838 1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 3.1290 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 3.7757 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 4.1440 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 3.3366 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6341 -0.9857 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3155 1.6299 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 5.7568 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 5.3495 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 1.0081 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0205 1.8036 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 -0.2915 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.9315 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 1.3120 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 3.2771 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 3.6320 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 4.6895 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 1.8864 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 1.5894 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 3.2003 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -4.5004 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -4.8710 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 -0.1375 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 -0.5437 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -4.4535 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 -3.1267 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -2.1927 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -2.4748 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 6.1777 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1636 7.4315 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 6.5841 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 -3.0599 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 -5.4088 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 1.4699 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 -2.6176 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7854 -2.1812 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 -6.0522 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9754 -4.4391 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 1.9245 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 -2.1496 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8631 0.1192 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 20 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 50 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 41 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 25 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 26 1 0 0 0 0 17 48 1 0 0 0 0 17 49 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 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 27 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 2 0 0 0 0 31 71 1 0 0 0 0 32 34 1 0 0 0 0 32 72 1 0 0 0 0 33 34 2 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 37 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 M END > 56926463 > 1 > 1 23 24 19 16 4 5 7 30 25 27 26 22 6 11 18 29 8 3 9 20 17 10 28 14 13 21 15 12 2 > 44 1 -0.36 11 0.36 12 0.57 13 0.36 15 0.57 16 0.27 17 0.14 19 0.3 2 -0.57 20 0.57 22 0.28 23 0.3 24 0.14 26 -0.14 27 -0.14 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 43 0.36 5 -0.66 50 0.37 6 -0.9 68 0.37 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.73 9 0.33 > 6.6 > 11 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 6 26 30 31 35 36 37 rings 6 27 28 29 32 33 34 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 18 > 0364A0FF00000001 > 91.5026 > 55.821 > 10074138 170 18194656234676411482 10939801 23 18194683894397587980 11093857 5 18269006301393362500 11828532 37 17681279081602081907 12107698 1 18190460665223668723 12202916 173 18271795810160131351 12422481 6 17986381399256447514 13560911 43 18119538875160346682 14017579 89 17768534889398558928 14466204 15 18411135879034398534 14659021 117 18410004451488451969 14725015 67 18412257368130641035 15264996 151 17974292324316455051 15400415 2 17977388226600972020 15475509 84 18264771137370035814 16993438 75 18341886368783825943 20764821 26 18268443497775011831 21792964 463 17823990137758021452 23845131 108 18123749751665626308 354706 109 18125974141035556288 3552219 110 18042404819911739452 3882209 13 18054202587540106471 45266715 3 17906434551534024765 5776283 40 17547028328907095590 9961470 85 17979355261529167571 > 718.04 14.39 9.16 1.64 21.16 5.78 -0.21 -4.59 8.57 -19 1.43 1.37 -0.87 1.27 > 1477.646 > 408.2 > 2 5 10 $$$$