643684 -OEChem-03192400063D 55 54 0 1 0 0 0 0 0999 V2000 2.7128 -1.5702 2.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 -0.1147 1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 2.0073 1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 -2.2930 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -3.1369 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 -1.1049 0.6725 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2791 -2.4171 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 1.8537 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 2.3954 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 2.6881 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -0.2848 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 -3.3449 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 1.5712 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 2.1412 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 2.0749 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -2.5742 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 1.0959 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 2.1770 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 1.2015 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 -3.4850 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 1.1197 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 -2.9550 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 -1.9274 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -3.9646 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -3.6015 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -0.4594 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -1.6281 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -1.9226 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 1.8055 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 0.8285 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 2.4697 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 3.4182 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 3.7257 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 2.7112 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -0.8003 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -0.2498 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 -4.1356 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -3.8345 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 0.5430 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 1.5185 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 2.7684 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 1.1487 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 3.0935 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 2.1476 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 -1.7720 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -2.1034 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 1.2090 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 3.1389 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 1.5999 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 0.1926 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 -0.7924 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -3.9435 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -4.2842 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 -2.9129 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 -0.2011 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 51 1 0 0 0 0 2 21 1 0 0 0 0 2 55 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 M END > 643684 > 1.4 > 1 116 96 95 79 118 15 44 117 11 58 89 3 24 93 109 56 42 5 29 51 105 9 46 26 57 98 49 41 13 112 76 10 7 102 66 60 69 107 25 8 18 113 4 72 19 63 20 70 48 94 40 74 50 100 91 64 54 65 43 16 21 99 55 39 114 104 68 45 103 111 78 59 106 22 110 36 82 31 14 53 73 47 34 86 6 27 81 101 37 62 108 83 30 77 87 33 71 115 84 35 38 80 61 85 2 23 90 12 92 32 67 97 28 52 75 88 17 > 14 1 -0.68 11 0.14 14 0.14 17 -0.29 18 -0.29 19 0.06 2 -0.65 21 0.66 3 -0.57 47 0.15 48 0.15 51 0.4 55 0.5 6 0.28 > 15 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 3 2 3 21 anion 5 4 5 7 12 16 hydrophobe > 21 > 1 > 0 > 1 > 0 > 0 > 1 > 1 > 0009D26400000001 > 8.4707 > 35.579 > 10670039 82 18195815287256379270 10708813 3 18338516447000884703 12788726 201 17692545823699158549 13583140 156 17241595139934657131 14464042 87 18124308569739540439 19734167 9 17984387885627142434 20765182 20 18118994458259436833 21623110 236 18341608197164330447 21673915 165 18266451182283423292 338550 245 18261957452622768180 5282274 181 18410852149088204492 6287921 2 18127699214528031639 6438718 38 18059008526762807542 653340 110 18053650658298673504 7064713 232 18343293786553599224 > 414.56 9.64 5.23 1.52 3.75 3.53 0.6 -3.32 3.73 1.35 -1.69 0.43 -0.55 -1.97 > 766.731 > 259.9 > 2 5 10 $$$$