21668219 -OEChem-12282220013D 53 54 0 1 0 0 0 0 0999 V2000 0.7258 -0.3551 1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 3.2302 -1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 0.3272 1.7009 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0939 -0.6132 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 1.6743 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 0.2392 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 0.4992 3.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 -0.8306 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 1.4872 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 0.0549 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 2.2235 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 -0.7088 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -0.4755 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6693 -0.4144 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 2.0153 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 1.2999 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9027 -1.2658 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 -1.7593 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0475 -0.9629 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5030 -1.4318 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2619 -1.8324 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 -2.4136 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 0.0123 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -1.5860 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 -0.2111 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 2.2172 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -0.4658 3.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.9479 3.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 1.1332 3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 0.1058 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 -1.2964 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 3.1919 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7842 -0.5049 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 -1.7840 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 -1.4462 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 -0.5945 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 0.6493 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 1.7128 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2269 -1.0734 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 -2.3282 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0046 -2.8183 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7190 -1.1340 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3324 0.0927 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6352 -1.6641 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0686 -1.5984 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0176 -2.8943 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 3.4205 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 -2.2402 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 -2.3137 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2219 -3.4464 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8856 0.1534 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 0.3018 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 0.7139 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 15 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 11 2 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 18 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 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 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 21668219 > 0.8 > 2 146 62 42 89 88 114 128 37 130 32 85 66 134 117 120 41 40 94 137 98 111 119 73 8 124 33 86 121 100 136 115 147 23 78 38 144 96 113 103 91 139 24 80 64 101 123 12 141 67 127 72 71 102 131 112 99 122 142 27 13 110 29 47 104 87 145 93 108 44 39 135 53 107 82 79 69 118 97 116 18 61 17 138 36 15 125 9 34 129 7 51 60 76 52 95 126 109 74 83 50 106 57 70 143 48 84 81 46 105 28 68 140 25 10 132 77 21 31 54 45 16 35 56 49 59 20 5 1 75 11 92 63 133 4 26 58 55 90 3 30 43 6 14 19 22 65 > 23 1 -0.36 10 -0.14 11 -0.18 12 0.14 13 -0.15 15 0.08 16 -0.15 18 -0.29 2 -0.53 20 -0.28 22 0.14 23 0.14 26 0.15 3 0.42 32 0.15 35 0.15 38 0.15 41 0.15 47 0.45 5 -0.29 6 0.08 8 0.14 9 0.03 > 7.4 > 7 1 1 acceptor 1 2 donor 1 21 hydrophobe 3 20 22 23 hydrophobe 4 12 14 17 19 hydrophobe 6 1 3 5 6 9 11 rings 6 6 9 10 13 15 16 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 12 > 014AA17B00000002 > 48.4136 > 35.55 > 11961588 58 14923948963575075640 12107183 9 16056880234730457607 12553582 1 18115005490483072883 12778500 126 16917072182757446611 13150687 139 14490477456997772106 13533116 47 17703787063446989955 13673619 4 18273496749699029526 13685833 64 18344148094224857303 13690498 29 17894907422051581039 14251732 14 17967532359214309159 14251764 30 18341613689620815807 14767858 380 16660364779183286379 16994733 274 13479125788175575343 17492 54 15285365011262175006 17980427 23 11239415104441721560 1813 80 18260821614325243149 18222031 100 18187917409556160155 20567600 254 8430312437476775430 20871999 31 18264486192149264772 21150785 3 13984661478188854763 21267235 1 18408608072090057831 21344244 181 18333739026467200322 21403212 168 9439408991324143388 21521239 73 16515683296018311370 21859007 373 13038366726327339643 22182313 1 18055321735742541600 23016692 55 18040714771238732279 23559900 14 18337673147911587243 23622692 88 14333406735842831020 445580 126 11743849062624999919 46194498 28 18408038529203751044 465052 167 17988927781638360070 5207 217 15068630395818083267 54076057 127 18193002736533659697 58260988 587 17914330423594889952 621550 5 18201431454848628384 70251023 43 18335140882111620760 > 461.59 16.61 2.51 1.87 20.72 0.73 -1.2 -17.83 2.09 -1.51 1.04 -1.47 0.84 2.21 > 947.52 > 267.2 > 2 5 10 $$$$