9548881 -OEChem-05052412043D 53 53 0 1 0 0 0 0 0999 V2000 -3.3911 1.0714 -2.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 3.4230 1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 3.2470 0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 -3.8870 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -4.1753 -0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 0.9450 -0.2427 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8815 2.0172 0.4537 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1621 1.6120 -1.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6806 3.2961 0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2959 3.1053 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 -0.4077 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 2.1432 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -1.1421 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 2.0117 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 2.1403 0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8731 0.8982 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -1.9848 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 -0.2726 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 -1.5395 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 -2.3362 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 -2.6884 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 -3.5537 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -3.9229 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 0.7774 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.8162 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 1.4610 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 4.2068 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 3.6757 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 3.4491 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 -0.3053 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -1.0518 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 2.3517 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6473 1.5630 -2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 4.2335 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 -0.9554 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 1.8088 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 2.3580 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 1.1628 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 0.5852 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 -2.4462 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 0.0309 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.5111 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -1.8652 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4360 -1.2978 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 -2.5629 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 -1.5109 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 4.0439 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 -2.3769 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 -2.9408 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 -3.7098 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -4.2769 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7325 -4.7326 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -4.6732 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 33 1 0 0 0 0 2 9 1 0 0 0 0 2 34 1 0 0 0 0 3 15 1 0 0 0 0 3 47 1 0 0 0 0 4 22 1 0 0 0 0 4 53 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 9548881 > 1 > 1 75 62 46 113 76 137 125 134 28 37 54 60 123 119 108 94 115 19 92 129 106 24 93 64 88 29 66 107 141 21 135 56 131 86 38 99 95 80 4 50 96 81 13 104 127 51 36 121 101 114 70 26 40 84 34 97 138 110 22 142 130 132 69 35 79 78 83 71 116 120 39 98 72 52 44 103 85 11 109 126 12 73 112 16 90 59 49 82 122 61 41 117 133 3 27 128 25 140 10 6 17 77 42 89 91 63 68 57 18 23 105 124 48 118 8 30 32 31 136 53 33 102 74 139 20 14 111 87 67 9 58 15 47 55 100 7 65 2 5 43 45 > 24 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 17 -0.29 2 -0.68 20 0.2 22 0.66 3 -0.68 32 0.15 33 0.4 34 0.4 35 0.15 36 0.15 4 -0.65 40 0.15 47 0.4 5 -0.57 53 0.5 7 0.14 8 0.28 9 0.28 > 11 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 22 anion 4 16 18 19 21 hydrophobe 5 6 7 8 9 10 rings > 23 > 5 > 0 > 2 > 0 > 0 > 1 > 1 > 0091B45100000001 > 32.4864 > 60.956 > 10764073 3 17980795691029547281 12553582 1 17612328732559899792 15322534 239 16971409738508207510 15422964 175 18122626316695705368 20600515 1 13384373032309232282 20775438 99 17980721035459959791 21285901 2 17826502559590267791 21344244 181 18339343211822418935 23559900 14 18338783620375719136 5309563 4 18124036994736397254 621550 34 18053099807494699184 6443956 14 17832709354342225035 7399639 24 18126277795423356120 81228 2 18041569164155228617 9709674 26 18412256221316246612 9981440 41 17626625583852270056 > 443.98 8.68 6.61 1.34 12.14 5.19 0.27 4.49 2.27 -3.31 -0.93 -0.85 -0.13 2.62 > 870.486 > 266.7 > 2 5 10 $$$$