1401 -OEChem-04162414523D 79 81 0 0 0 0 0 0 0999 V2000 -0.5549 2.7403 0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 -1.1515 2.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6541 -1.0350 -2.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0904 0.6015 0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -2.3885 0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 3.4922 0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 1.2219 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 -1.2078 0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 -0.0267 0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6729 -3.6150 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2745 -0.6058 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 -0.2418 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 -1.4988 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2314 1.1923 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4076 0.3069 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 -1.1777 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 4.9032 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0243 2.4872 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1749 -0.6712 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6414 5.2077 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 5.7073 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 5.2736 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 -2.4079 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 -1.1700 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 -0.0285 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 2.4963 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -2.4011 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -1.1962 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -2.3821 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.1441 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 -3.5797 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6021 -1.1018 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 -1.1608 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 -1.1352 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9965 -1.0762 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7172 -1.0929 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1702 -1.1236 2.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0799 -1.0105 -2.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4270 -1.2140 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5246 -1.2408 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 0.3718 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 0.3490 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 -2.0852 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 -2.1360 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6546 0.5133 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 1.4656 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9947 1.2151 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2825 -0.1274 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 -0.6019 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1972 -0.5552 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6609 3.1516 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0959 2.3191 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9151 3.0239 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6518 -1.6175 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4658 -0.2524 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1124 -0.9288 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 6.2880 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 4.8527 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 4.7527 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 6.7852 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 5.4536 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 5.4965 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 4.8160 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 4.9672 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 6.3580 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 -3.2869 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 3.2054 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 1.2183 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -3.3185 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 -4.5530 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 -1.0877 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 -1.1930 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7965 -1.0731 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5253 -0.1944 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5578 -2.0158 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5643 -1.1419 3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4861 -1.9258 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4533 -0.1043 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4338 -0.9785 -3.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 2 34 1 0 0 0 0 2 37 1 0 0 0 0 3 35 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 5 66 1 0 0 0 0 6 17 1 0 0 0 0 6 26 1 0 0 0 0 6 67 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 68 1 0 0 0 0 8 23 2 0 0 0 0 8 28 1 0 0 0 0 9 25 1 0 0 0 0 9 28 2 0 0 0 0 10 23 1 0 0 0 0 10 31 2 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 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 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 29 69 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 70 1 0 0 0 0 32 35 1 0 0 0 0 32 71 1 0 0 0 0 33 34 2 0 0 0 0 33 72 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 36 73 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 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 M END > 1401 > 1.4 > 1 52 56 44 29 18 41 36 51 40 30 50 55 39 26 45 54 17 34 53 6 31 32 15 35 14 48 42 38 47 23 37 12 49 11 33 16 43 22 9 25 27 46 21 19 24 10 28 7 13 2 4 3 20 8 5 > 36 1 -0.57 10 -0.62 11 0.27 14 0.27 15 0.27 16 0.37 17 0.3 2 -0.36 23 0.72 25 0.43 26 0.69 28 0.62 29 -0.15 3 -0.36 31 0.16 32 -0.15 33 -0.15 34 0.08 35 0.08 36 -0.15 37 0.28 38 0.28 4 -0.81 5 -0.87 6 -0.73 66 0.4 67 0.37 68 0.37 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.62 9 -0.62 > 15 > 13 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 1 7 donor 4 17 20 21 22 hydrophobe 4 5 8 10 23 cation 6 30 32 33 34 35 36 rings 6 8 10 23 27 28 31 rings 6 9 24 25 27 28 29 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 24 > 0000057900000001 > 125.3049 > 66.057 > 10050765 1 18050848823482921306 10369192 42 17131836451974486598 11621639 254 18343013428505678276 12741549 16 17748835129396305397 13165053 182 18042957688966008061 13383668 90 13686292483699743597 13947935 32 18334867069351447320 14118638 360 18334571301372285818 14150022 121 18335703810606127260 14294032 229 18201996603988542910 15276724 80 18272928297940338798 15289351 153 18336819798857397346 15347591 1 18194120708058104466 20721686 146 16701192859486322233 20766409 102 18408891728124918621 22311459 1 18411980278437092538 24771293 8 18273501173441965547 2747138 104 18263098676693919771 283562 15 18264765472598355043 3418910 222 18260562125439368020 437795 83 18339633447989022932 5028188 123 16988842799992411775 > 729.55 31.43 6.4 1.47 94.52 14.48 -0.22 -3.02 -1.87 -6.9 0.32 -4.24 -0.17 -1.29 > 1524.738 > 414.7 > 2 5 10 $$$$