70693756 -OEChem-04202400443D 61 63 0 1 0 0 0 0 0999 V2000 5.3151 2.2794 -0.7065 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -0.9145 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -3.7024 -0.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 -3.7190 0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 0.9204 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5904 2.0202 -1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 2.7436 -1.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -0.9258 0.4009 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 0.6769 0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 0.8154 -0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -2.5219 1.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 -1.5615 0.8492 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 3.4146 0.5524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 -2.4772 -0.6436 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8274 -1.7441 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7647 -2.6541 -0.3864 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1282 -1.3475 0.3072 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5357 -0.2488 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.3273 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 0.3675 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -0.2337 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -0.3809 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1765 0.5177 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 1.9455 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7573 -0.1765 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 2.8184 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -2.5443 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2793 -0.3251 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 4.1877 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8343 -0.9598 -2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 5.0571 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -1.8503 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -2.4251 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 -2.8694 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 -1.4786 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -0.0145 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 -0.5553 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 -4.1496 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -3.7704 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 0.9318 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 -0.0406 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 1.4989 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 1.8351 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 2.4834 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3051 -1.1682 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4913 0.3964 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 2.3244 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 2.9679 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 -3.4753 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5517 -0.9403 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7425 0.6583 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 4.0584 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 4.6999 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4117 -1.9575 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9220 -1.0589 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6060 -0.3482 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 4.5864 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 6.0294 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7478 5.2301 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 3.7324 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3711 3.2371 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 38 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 18 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 27 2 0 0 0 0 12 22 2 0 0 0 0 12 27 1 0 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 70693756 > 1.2 > 1 42 26 24 5 16 28 22 30 44 45 40 23 27 12 11 46 36 37 14 21 39 15 3 6 9 29 43 34 17 25 20 33 8 41 13 31 19 38 10 2 35 4 32 7 18 > 31 1 1.62 10 -0.57 11 -0.57 12 -0.62 13 -0.98 14 0.28 15 0.54 16 0.28 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.37 24 0.37 27 0.47 3 -0.68 38 0.4 39 0.4 4 -0.68 40 0.15 49 0.15 5 -0.46 6 -0.65 60 0.42 61 0.42 7 -0.65 8 0.05 9 -0.84 > 12 > 16 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 31 hydrophobe 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 11 12 27 cation 3 8 10 20 cation 3 9 12 22 cation 5 2 14 15 16 17 rings 5 8 10 19 20 21 rings 6 11 12 19 21 22 27 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0436B37C00000001 > 60.6716 > 81.469 > 11101153 10 18411983529468755801 11513181 2 18127984004940018252 12403260 363 18265892445666662667 12788726 201 18338227160127587547 13617811 41 18338507642471889721 14117953 113 18260269694349264908 14251764 38 18267309733498193752 14347332 77 18127119789502374351 14767858 380 18411974793652585965 14790565 3 18121228575793257369 15289351 153 18411982460960811448 15961568 22 18113622304734180948 16992787 43 18409169927111837273 16994733 274 15720507639631629605 17844677 252 18266748978109277114 21049683 271 18336261354013420069 21315763 129 18195807371357586122 21859007 373 16733248072405127639 23522609 53 17916606271004058681 23559900 14 18337950220473044657 245318 6 17243883426060337212 24771750 20 17755872166585596421 3493558 16 18337401443785320184 3633792 109 18114455687661870109 5104073 3 18113627776348293626 59755656 215 18409449232064777844 6004065 56 18340476885662056815 > 576.71 16.12 5.41 1.3 7.24 4.97 0.33 2.94 8.99 -3.5 -1.46 1.03 0.14 -2.22 > 1181.214 > 335.8 > 2 5 10 $$$$