124202102 -OEChem-10201915513D 44 45 0 1 0 0 0 0 0999 V2000 1.8127 -0.6872 0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 0.5355 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 2.3841 -0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -0.2840 -1.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 2.9164 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 -2.8160 -0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 -2.8408 1.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 2.3237 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 1.4303 -0.4193 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8241 0.0342 -0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1739 1.6892 0.6644 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7391 -1.0249 -0.0807 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1490 0.5563 0.7185 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3257 -2.3111 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 0.0981 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 0.9962 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -1.2587 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 0.5373 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -1.7177 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 -0.8196 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -1.2974 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 3.1743 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0287 -0.5425 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4175 -1.0757 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 1.5666 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5145 0.0251 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 1.7803 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 -1.2344 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 0.7363 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 2.3077 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 -0.2773 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 3.0386 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -1.9645 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 -3.6607 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 1.2084 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 -2.7786 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -2.3609 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 4.1933 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 2.9313 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 3.1834 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9741 0.5177 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9346 -0.5580 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4290 -2.1485 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9766 -0.9080 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 14 2 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 29 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 33 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 124202102 > 0.8 > 4 118 134 76 78 144 29 102 143 45 129 66 77 114 101 104 140 145 67 51 47 135 106 107 92 89 121 53 122 124 6 60 117 98 93 99 130 59 139 5 131 69 127 100 109 64 81 103 79 94 73 123 86 125 61 138 133 112 38 126 39 72 65 111 110 88 18 95 30 113 40 116 80 141 48 97 23 136 119 91 41 128 50 87 10 120 96 27 3 75 35 42 37 137 142 105 54 70 8 46 84 20 44 49 52 12 55 57 83 62 19 58 31 2 115 14 85 32 82 56 13 63 17 108 11 26 71 132 1 15 43 25 28 33 74 9 36 90 21 22 68 7 34 16 24 > 33 1 -0.56 10 0.28 11 0.28 12 0.34 13 0.56 14 0.66 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.18 22 0.28 23 -0.29 24 0.14 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.15 34 0.5 35 0.15 36 0.15 37 0.15 4 -0.68 41 0.15 5 -0.68 6 -0.65 7 -0.57 8 -0.36 9 0.28 > 6.2 > 15 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 14 anion 6 1 9 10 11 12 13 rings 6 15 16 17 18 19 20 rings > 24 > 4 > 1 > 1 > 0 > 0 > 1 > 1 > 07672C7600000004 > 79.1741 > 76.256 > 10366900 7 18260839223263583568 11578080 2 17604974949986262564 12107183 9 17907018374616177457 12553582 1 18342727529327933190 12633257 1 18127417756815852817 12730499 353 18188778360824420522 12788726 201 18342178843377204777 13009979 54 17916308238648398648 13140716 1 17907284808490998568 13533116 47 18411698803280709059 15196674 1 18411135814725193077 15442244 35 18339358540043479656 15664445 248 18041568060480671692 17492 89 18339923693062396871 1813 80 17458343052787421277 20645477 70 18410572885798520822 21267235 1 18412831270044776278 21279426 13 18335975369141226517 21421861 104 18336533997703420474 21792934 111 18339909451731097769 221357 26 18412547604228465318 23559900 14 18337669848986326793 239999 70 18271531978724332446 2871803 45 18409450318865148236 3004659 81 18260828176629206154 312423 11 18410297969247056753 34934 24 18197494232700414879 350125 39 18340207397522363765 4073 2 18115591603290288339 465052 167 18272092712343169367 474 4 17750522943494542556 5104073 3 18270955739588190289 59755656 215 18336829787621518540 9709674 26 18408605876581366154 > 446.95 12.6 3.22 0.87 15.55 0.99 -0.06 -5.26 1 -2.33 -0.55 -0.71 -0.23 -0.6 > 938.2 > 250.6 > 2 5 10 $$$$