56642940 -OEChem-03192400413D 50 51 0 1 0 0 0 0 0999 V2000 -1.0595 2.6310 -0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.3791 0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 2.2976 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 3.5948 -1.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5118 -2.7284 -1.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -0.6043 -1.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 1.2509 1.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4835 2.0073 0.7502 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0747 -0.1613 0.7035 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8541 1.3242 0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7720 2.2587 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -1.2933 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 2.9269 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 0.1532 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -2.6220 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 2.6157 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 -1.0520 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 0.4004 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 -3.0087 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 -3.6026 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 -2.2868 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 -0.5875 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -0.8030 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 -1.3901 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3865 -0.4147 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 -0.5270 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 1.2053 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 2.8519 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 -0.2167 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 1.0132 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -0.9971 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 -1.4573 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 2.1343 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 3.3886 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 1.8673 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4908 -1.1739 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 1.2558 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 -0.4463 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 0.6078 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -3.9976 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -3.7676 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -4.5806 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 -3.2227 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 -0.6409 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 -2.2410 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 -1.7657 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 0.0179 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3084 0.4511 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1718 -1.2275 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -0.8594 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 35 1 0 0 0 0 4 13 2 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 56642940 > 0.8 > 1 20 30 32 13 31 28 24 10 18 14 29 21 6 16 25 19 5 4 22 7 27 26 23 9 15 3 2 17 12 8 11 > 32 1 -0.43 10 0.42 11 -0.12 12 0.14 13 0.71 14 -0.28 15 -0.28 16 -0.3 17 -0.14 18 0.14 19 -0.14 2 -0.43 20 0.14 21 0.54 22 0.71 23 -0.12 24 0.14 25 -0.29 26 0.14 3 -0.68 33 0.15 34 0.15 35 0.4 36 0.15 4 -0.57 40 0.15 47 0.15 5 -0.57 6 -0.57 7 0.14 8 0.28 9 0.28 > 3.8 > 8 1 24 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 11 13 rings > 26 > 4 > 0 > 3 > 0 > 0 > 1 > 13 > 03604D7C00000001 > 84.0025 > 40.597 > 1100329 8 18413673500331185233 12553582 1 18411135852784176818 12788726 201 18337959974454277282 13140716 1 18411699902839829633 13149001 5 18336829791832096081 14251740 79 18336275535557672582 14790565 3 18052547568752773769 16945 1 18195226863662131729 17357779 13 18202279238706312518 17492 54 18262794065133859037 18981168 100 13913155915311083573 20600515 1 18270945900213832024 20691752 17 17823965926514988043 20775438 99 17047363434434552383 20905425 154 18054231213016858564 21634736 98 18339076119862578053 23402539 116 18339646646671189574 23419403 2 17985799713985949952 23558518 356 18340203115677203673 23559900 14 18194958775919069274 23566358 2 18194668487442574956 238 59 8974124841714278814 2748010 2 18264473139696082241 2818148 4 17540292003526122779 3052486 1 18336528456916196171 3178227 256 18265072279492553825 4280585 95 18410003373746669480 57527585 103 17390235058739811291 70251023 43 18197772413649128511 81228 2 18269293321310353234 > 499.85 7.3 4.38 1.55 8.1 0.44 -0.2 -2.48 -3.23 -1.9 0.44 0.33 -0.09 -0.38 > 1038.984 > 283.5 > 2 5 10 $$$$