49790096 -OEChem-04182404453D 47 50 0 1 0 0 0 0 0999 V2000 3.4031 -2.6908 1.4214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 2.6744 -0.2520 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6029 -0.8268 0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2074 -0.8730 -0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 -3.4712 1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 2.4892 -0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 0.3733 0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 0.6441 1.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8942 -1.3700 -1.0135 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2934 -1.9216 0.2729 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9719 -0.2236 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 0.3005 0.0132 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2812 -3.0313 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2246 0.9860 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 1.2941 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 2.6142 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 1.0133 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 3.6598 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 2.0494 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 3.3547 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 1.7574 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 0.2386 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 -0.6821 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 -2.0201 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 -0.1687 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 -2.8448 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3340 -0.9934 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9464 -2.3315 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9698 -2.1089 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 -2.2659 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 -0.6032 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4435 0.5547 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3372 0.9924 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -2.6732 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 -3.8803 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7583 -1.6291 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -4.1792 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 -0.0210 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 4.6813 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 4.1659 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 0.1029 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 1.1380 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 -0.2371 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 0.8716 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -3.8897 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 -0.5938 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -2.9735 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 21 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 49790096 > 1 > 1 74 73 109 130 94 102 52 51 78 119 105 93 117 85 6 131 121 66 57 24 33 48 120 138 45 128 67 39 27 132 65 76 32 55 7 106 118 111 107 3 21 30 103 145 77 142 42 96 136 26 56 124 12 97 83 113 134 11 116 135 41 40 129 82 31 59 139 91 34 20 60 90 46 22 81 71 23 17 35 144 13 38 114 2 14 25 44 75 43 127 110 143 5 54 122 49 28 70 29 50 88 61 115 69 100 64 87 62 63 140 92 133 84 15 4 58 37 8 19 141 53 104 47 137 101 112 80 9 36 95 126 16 79 99 18 10 89 68 72 108 98 125 86 123 > 37 1 -0.18 10 0.28 12 0.46 13 0.28 14 0.2 15 0.23 16 0.04 17 -0.15 18 -0.15 19 0.09 2 -0.08 20 -0.15 21 0.54 22 0.44 23 -0.14 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.56 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.68 6 -0.57 7 -0.57 8 -0.73 9 0.28 > 7 > 12 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 2 7 14 15 16 rings 5 3 9 10 11 12 rings 6 15 16 17 18 19 20 rings 6 23 24 25 26 27 28 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7BC9000000001 > 65.5097 > 60.977 > 10 15 11599718515202372069 10042902 136 18410580548305039620 10462674 296 17407952649778243742 10622 236 17680415655509246546 10677351 27 18263099840903862939 10692045 39 11239728444298415460 10981352 41 17846490448285326599 11186622 123 18189894223856766770 11315621 136 18261115239669170126 117089 54 18341623611106247374 11828422 8 12830062187562910580 11991303 11 17755296769416414533 1200032 147 13325992500608280330 12107183 9 18270411503641454905 12422481 6 17275383187937548726 12623949 98 17989210335237385524 12760667 363 18342457054432211401 13383661 66 17630904720120323782 13533116 47 18201996680918237384 1361 87 17968386757348893667 13690498 29 18115031800936004229 13782708 43 17703502229462728484 14211702 104 18342176673959868437 14251740 57 18272366477905941208 14347332 77 18410009897074570212 14950920 106 15985096431613655555 15001296 14 18335129946934955251 15250474 111 17972311816217692210 15419008 145 10879726338526069470 1768 210 8213854826443993539 19246450 95 11454500341239599782 21279426 13 18261662741042089165 21307412 95 18052818048681272044 21682296 61 18202285788362796503 21774942 28 13840254863412123534 23379529 103 18337674229974054275 23522609 53 18054261832256489272 23559900 14 18191295182228341921 25122255 55 18412545422648913959 25269216 80 14924233776590916403 2748736 6 8502367806806014006 2838139 119 8430320112731182352 3004659 81 18113893892273968032 3089732 80 18413392033691305174 312425 54 17988925535301899345 437795 70 18408891736899255314 4435113 14 17987249836916592126 444735 86 18334571300987280914 465052 167 17917993846188292060 5372103 7 16154570825499499660 7918774 8 18412548712525096094 7970288 3 18412825806450626607 8863177 126 18272368642616755784 > 548.51 17.66 4.61 1.24 0.34 0.46 0.09 -16.48 5.31 1.14 -0.27 -1.14 -0.77 1.23 > 1170.651 > 306.8 > 2 5 10 $$$$