9911830 -OEChem-04232417183D 51 54 0 0 0 0 0 0 0999 V2000 1.0111 -1.1657 -2.2722 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 0.7449 1.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8120 -2.4355 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5387 -1.2076 -0.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 0.1157 0.7152 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 0.5296 1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 2.4609 -1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 -0.3023 -0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 -0.4345 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 0.2090 0.8343 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 0.6388 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8374 1.2688 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 1.2896 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 -0.6057 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4999 -1.2301 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0269 0.6219 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3623 -0.6153 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 2.5180 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6006 0.4810 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 3.0558 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -0.0497 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -0.1331 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 0.8361 1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -0.4004 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 0.5685 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -0.0118 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3786 -3.6006 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9339 -0.3317 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6806 -0.8987 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9205 -0.7832 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0713 -0.4768 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4993 -0.6561 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 -1.0982 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7146 1.0888 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 3.0557 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 4.0148 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -0.4279 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 1.3175 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 0.8748 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -0.7541 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.8705 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 -3.6194 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 -3.6376 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 -4.4793 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5360 -1.4509 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5199 -1.2043 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9025 0.1722 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8331 -1.2588 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9724 -1.2793 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6473 -1.1402 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0118 0.3106 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 17 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 26 2 0 0 0 0 7 12 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 8 40 1 0 0 0 0 9 26 1 0 0 0 0 9 28 1 0 0 0 0 9 41 1 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 9911830 > 1 > 1 71 32 35 112 89 97 6 26 36 108 82 52 80 15 17 115 104 111 94 51 63 75 30 5 73 11 37 40 55 64 113 27 87 92 10 78 50 3 83 88 13 14 58 65 60 31 77 46 110 68 67 70 121 47 59 95 123 120 24 53 117 105 99 122 130 116 106 76 29 86 56 22 131 91 21 42 124 28 74 107 38 84 132 18 79 16 9 33 109 119 90 43 34 127 98 100 12 101 57 4 41 23 81 8 103 85 19 25 126 128 96 102 66 7 2 72 114 39 125 61 48 54 62 118 69 20 45 129 44 49 93 > 41 1 -0.18 10 -0.41 12 0.31 13 0.08 14 -0.15 15 0.08 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.17 20 0.16 21 0.12 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.69 27 0.28 28 0.35 29 0.28 3 -0.36 30 -0.15 31 -0.04 32 0.18 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.37 48 0.15 5 -0.02 6 -0.57 7 -0.62 8 -0.55 9 -0.49 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 5 10 28 30 31 rings 6 11 12 14 15 16 17 rings 6 19 21 22 23 24 25 rings 6 7 11 12 13 18 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00973E1600000001 > 118.719 > 55.909 > 10076449 9 17918276454846458024 100830 39 18408886226503050462 10299344 5 13758352272323710164 10674148 151 18412546501629834537 11135926 11 16558745685371832668 11315181 36 16660370276683513577 12082328 90 18410854318062682300 12741549 16 17704355481490301025 12758862 11 18337953497132035642 14118638 360 18114460063494962402 14849402 71 13829550099576717706 14856354 85 18260548948374130695 150020 25 18413100667273095000 15021287 119 15195565723384088665 15152005 1 17836366321892166647 15183329 4 15719108067653554344 15419008 47 18272926116287409208 15461852 350 18260553316545294116 1577012 14 17458621155914624096 15849732 13 18343301462383032188 17093844 174 7925624497167916196 17686467 74 17822294634318026284 18335252 98 17988927752148523902 18603816 31 17346309449969408159 18643901 69 18412545423255302497 18681886 176 18187359956406952137 19611394 137 18342177816484434072 21150785 3 18040154011475798288 21267235 1 17203327806361873512 21307412 95 18266166401358716927 21792961 116 18059857238729579214 23522609 53 13757511240212066970 23559900 14 18335973234474278665 249057 25 17895207584173027308 3178227 256 16917067772131962258 3383291 50 17275102830402011854 395649 100 17822015345400522354 4017518 198 17312828169625969466 4169191 19 14634868630934122144 4280585 95 18334015025760833461 4339292 15 18271517689173395087 437795 160 18261383482547935720 44880568 143 18336271141848625828 4625314 4 18409728482274653476 504579 68 17385722504184580130 54039377 194 17632574967885728749 563151 97 16588577605203290689 58083652 198 15123494900636016169 58260988 114 15912749714153950013 59521270 166 18259982644567748351 6086070 43 14635157870758484556 636775 8 18411425033027161834 6376802 90 18053108328504450045 6691757 9 17095537166209958049 999808 66 17704356571477634470 > 611.14 29.3 2.3 1.4 58.5 0.21 0.12 11.87 4.63 -6.3 0.25 0.21 -0.07 2.19 > 1331.227 > 334.1 > 2 5 10 $$$$