45280953 -OEChem-04242405563D 102107 0 1 0 0 0 0 0999 V2000 3.6387 3.1901 1.9905 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 -2.8960 1.1472 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -6.4264 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0079 1.2067 -1.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 1.9239 1.0150 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2661 1.3621 0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 0.7816 0.8916 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 -0.9320 0.6239 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 -2.9148 1.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 1.0432 1.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0028 2.0553 0.3119 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0934 1.2330 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -0.3733 0.2128 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6188 2.0354 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 0.1601 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 2.9715 2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 3.2985 2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 0.6556 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 0.7604 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 0.1383 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 2.3225 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 1.7809 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2253 0.5562 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6146 1.8486 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -1.5407 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 3.0934 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2240 0.5041 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6160 1.7943 -1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 -0.8359 0.5856 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0509 1.6867 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7012 -2.0605 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -2.2302 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -2.8405 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7502 -0.8522 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 3.2416 -3.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 4.4736 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1490 -0.3049 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 -3.2597 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -3.6265 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -4.4648 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 -4.8317 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2424 -1.1600 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3525 1.0583 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 -5.2509 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5392 -0.6522 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6493 1.5662 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7426 0.7110 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2743 0.4458 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 3.0160 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 0.2796 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 0.9677 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 -0.6662 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 1.6419 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 2.2764 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 0.4328 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -0.5375 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 3.8590 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 2.6123 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 3.5796 3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 4.1330 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 -0.2628 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 -0.0857 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 1.6605 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 0.7065 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -0.3162 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 1.3725 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 2.8932 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -0.3401 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4578 1.4180 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 1.8721 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 2.7882 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 -1.3611 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 -1.6579 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 2.5355 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2454 0.4967 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0907 -0.4321 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 2.6906 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3889 0.9330 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 0.0798 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3249 2.6135 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7352 1.5820 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9602 -1.7907 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5300 -2.6168 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1173 -0.2559 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 -1.8651 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 3.8144 -3.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 3.7578 -3.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 2.2603 -3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 5.0800 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 4.4208 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 5.0112 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -3.8603 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -2.6672 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -3.3090 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -4.7875 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -5.4345 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1048 -2.2267 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5087 1.7350 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3870 -1.3238 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7943 2.6302 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 -6.8384 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9620 2.1663 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 32 2 0 0 0 0 3 44 1 0 0 0 0 3101 1 0 0 0 0 4 47 1 0 0 0 0 4102 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 92 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 52 1 0 0 0 0 14 17 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 26 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 23 27 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 28 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 33 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 26 74 1 0 0 0 0 27 30 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 30 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 37 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 42 2 0 0 0 0 37 43 1 0 0 0 0 38 40 1 0 0 0 0 38 93 1 0 0 0 0 39 41 2 0 0 0 0 39 94 1 0 0 0 0 40 44 2 0 0 0 0 40 95 1 0 0 0 0 41 44 1 0 0 0 0 41 96 1 0 0 0 0 42 45 1 0 0 0 0 42 97 1 0 0 0 0 43 46 2 0 0 0 0 43 98 1 0 0 0 0 45 47 2 0 0 0 0 45 99 1 0 0 0 0 46 47 1 0 0 0 0 46100 1 0 0 0 0 M END > 45280953 > 1.4 > 1 35 106 118 126 102 125 96 80 13 134 40 120 63 110 66 48 84 114 51 21 108 42 65 95 83 24 113 123 99 89 39 92 94 135 79 47 12 86 44 64 107 82 117 46 15 28 75 52 112 69 124 127 29 132 74 14 133 121 43 130 41 90 56 72 36 115 122 59 97 98 62 103 131 91 50 70 26 67 129 78 81 71 68 31 109 30 54 104 19 101 111 116 76 18 60 34 45 88 119 27 57 58 20 17 53 87 93 61 128 7 6 55 9 11 32 38 37 4 23 85 10 73 25 8 77 105 100 16 22 33 49 2 3 5 > 46 1 -0.38 10 0.27 100 0.15 101 0.45 102 0.45 11 0.3 12 0.27 13 0.3 15 0.3 16 0.27 19 0.3 2 -0.38 20 0.3 22 0.5 25 0.14 29 0.3 3 -0.53 31 0.3 32 0.5 33 -0.14 34 0.14 37 -0.14 38 -0.15 39 -0.15 4 -0.53 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.08 45 -0.15 46 -0.15 47 0.08 5 -0.81 6 -0.66 7 -0.66 8 -0.66 9 -0.73 92 0.37 93 0.15 94 0.15 95 0.15 96 0.15 97 0.15 98 0.15 99 0.15 > 16.8 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 9 donor 3 26 35 36 hydrophobe 5 5 10 14 16 17 rings 5 6 7 13 15 22 rings 5 8 9 29 31 32 rings 6 18 23 24 27 28 30 rings 6 33 38 39 40 41 44 rings 6 37 42 43 45 46 47 rings > 47 > 3 > 1 > 0 > 0 > 0 > 1 > 8 > 02B2EEB900000001 > 110.2968 > 65.974 > 11135926 11 18339934786904465330 11136131 41 18336829689861677418 14117953 113 18334575771657514716 14118638 360 18130791122492074272 15219648 73 15841558448799095022 15264996 44 17702952426990679182 15351339 4 18411131399446105451 15890870 6 18410291436897861306 19841028 212 18338791217935248827 21133410 38 18200610089719235115 249057 3 17967528013177287117 6523845 18 13901906696094141428 > 938.29 28.67 6.67 2.13 40.72 9.32 -0.47 -5.77 -12.66 -8.99 -1.94 -0.05 -2.02 0.54 > 1946.452 > 542.6 > 2 5 10 $$$$