9552079 -OEChem-04192403383D 64 65 0 0 0 0 0 0 0999 V2000 7.1659 5.5609 -0.3987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0962 5.5960 0.4022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 -2.1892 -1.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -2.2017 1.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -0.9683 -0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0751 -0.9586 0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -2.9477 -2.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -2.9330 2.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -0.0095 1.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 0.0103 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -2.1819 1.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3675 -2.1704 -1.3004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -3.3389 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -3.3529 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 -3.3075 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -3.3438 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -3.3515 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 -3.3714 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -2.0891 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -2.0857 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -1.0533 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 -1.0399 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 1.3184 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2650 1.3418 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6115 1.6004 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 1.6289 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 2.3485 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 2.3703 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.9125 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8474 2.9445 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 3.6604 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4526 3.6859 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8259 3.9424 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 3.9730 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -2.4641 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -4.2286 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -4.2439 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -2.4791 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -4.1612 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -2.3982 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 -2.4465 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -4.2107 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -3.3513 -2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -4.2811 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -4.2955 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -3.3728 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -2.7625 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 -3.7833 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3979 -2.7360 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 -3.7731 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -0.1565 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1052 -0.1363 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 0.8224 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6903 0.8526 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 2.1422 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9424 2.1600 -2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1538 3.1168 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1081 3.1529 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 4.4530 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3952 4.4772 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 -2.1838 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -3.0473 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -2.1690 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 -3.0405 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 18 1 0 0 0 0 4 20 2 0 0 0 0 5 19 1 0 0 0 0 5 21 2 0 0 0 0 6 20 1 0 0 0 0 6 22 2 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 20 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 51 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 52 1 0 0 0 0 11 21 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 22 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 33 2 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 M END > 9552079 > 1.2 > 1 72 124 54 87 42 97 24 148 41 5 109 129 28 22 120 70 143 111 52 84 18 76 81 51 108 62 3 21 121 136 31 35 7 104 117 25 10 112 85 139 14 58 19 93 4 101 59 137 46 88 115 103 98 8 13 50 60 67 11 30 146 116 142 55 64 39 113 106 61 48 43 12 79 56 140 83 49 122 75 95 138 9 135 105 94 77 144 125 57 149 92 127 147 141 44 69 133 91 65 118 131 114 73 66 123 100 71 96 37 128 90 102 47 134 82 27 68 78 126 45 74 145 29 23 32 34 38 130 36 86 17 89 53 107 2 110 63 20 119 132 40 15 99 26 33 6 80 16 > 48 1 -0.18 10 -0.55 11 -0.85 12 -0.85 17 0.25 18 0.25 19 0.71 2 -0.18 20 0.71 21 0.55 22 0.55 23 0.1 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.7 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 0.18 4 -0.7 47 0.4 48 0.4 49 0.4 5 -0.66 50 0.4 51 0.4 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.4 62 0.4 63 0.4 64 0.4 7 -0.85 8 -0.85 9 -0.55 > 13 > 13 1 10 donor 1 11 donor 1 12 donor 1 7 donor 1 8 donor 1 9 donor 4 13 14 15 16 hydrophobe 4 3 5 7 19 cation 4 4 6 8 20 cation 4 5 9 11 21 cation 4 6 10 12 22 cation 6 23 25 27 29 31 33 rings 6 24 26 28 30 32 34 rings > 34 > 0 > 0 > 2 > 0 > 0 > 1 > 36 > 0091C0CF00000001 > 107.0893 > 66.178 > 11476731 99 18341608153540197497 12013929 29 18337105670608767176 12975358 362 18337689605709652016 14428016 30 18408884070213391374 15705408 1 14620499139130675523 15950262 2 18410853261111012482 16989378 47 14476662119032883019 21647283 7 18334291007205496754 3525247 18 18410856563951821872 44880568 143 18343022164406192151 636783 231 18268998763779226368 636783 253 18412258454873865901 > 653.63 30.18 9.08 1.98 0.72 7.96 0 42.4 0.07 -0.21 0.01 0 -1.38 5.12 > 1327.674 > 378.2 > 2 5 10 $$$$