24980901 -OEChem-05102410193D 48 50 0 0 0 0 0 0 0999 V2000 1.4785 -1.7410 2.1908 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 1.0748 0.5699 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 3.4758 -1.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 -2.8104 0.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 1.9035 1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 1.1459 -0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 1.3385 -0.4262 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6297 -0.6250 0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 -0.5604 1.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -0.0112 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9392 1.6012 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -1.0302 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 0.8159 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 2.3415 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 -1.5990 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 2.0317 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9124 -1.0976 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 1.5047 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 2.2650 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 1.4441 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 1.2108 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 1.9711 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 -1.5172 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 -2.1157 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -1.8430 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 -3.0401 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 -2.7675 -1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -3.3661 -1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 0.0585 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -0.3329 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 1.3148 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 2.6738 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 -2.0156 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 -1.1262 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9357 0.9971 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 1.1465 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4520 -0.7038 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8171 -0.3281 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4898 -1.9268 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 1.3189 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 2.6728 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 0.8040 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 2.1529 2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 -0.6876 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 -1.4042 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 -3.5148 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 -3.0244 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 -4.0863 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 23 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 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 13 36 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 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 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 24980901 > 0.8 > 1 51 86 75 133 20 109 96 139 58 143 123 115 8 77 104 23 32 49 111 7 120 91 95 71 121 92 93 73 85 44 134 54 37 53 97 128 80 67 59 4 64 22 62 125 124 141 94 29 5 78 100 126 118 137 17 119 34 35 70 122 48 60 113 114 84 82 68 99 3 26 129 103 19 40 87 136 45 61 131 130 65 144 83 28 88 76 2 36 108 55 117 116 30 127 52 90 15 14 66 16 18 72 74 79 63 98 105 138 42 57 46 27 140 56 110 69 81 101 106 38 102 135 41 10 50 142 31 25 12 112 107 13 6 24 43 132 89 47 21 39 11 9 33 > 37 1 -0.18 10 0.3 11 0.3 12 0.3 13 0.3 14 0.54 15 0.57 16 0.09 17 0.06 18 -0.15 19 -0.15 2 1.45 20 -0.01 21 -0.15 22 -0.15 23 0.2 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.65 7 -0.66 8 -0.66 9 -0.76 > 7.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 16 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings 6 7 8 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017D2DA500000001 > 68.766 > 40.616 > 108634 29 18187091667243766522 11796584 16 18262511473334256701 12422481 6 18195779987073323514 12596599 1 18125159329561454146 12596602 18 17131557257762391507 12778500 126 17274556342720405531 13150687 139 17898596386906326844 13402501 40 18408603686158549387 13533116 47 18059287652714432789 13583140 156 18130208420269687565 13911882 115 18412263939082086898 14068700 686 18410565206513748132 14251740 57 18342465837324132751 14863182 85 18337677515713700230 15635459 17 18267582399581259382 15664445 248 18041005071746158332 15721738 202 18273224092438274163 1768 124 18270683190403333239 17909252 39 18199763465897663662 1813 80 17385725790140887469 19301679 30 18261402165671659601 1979834 28 18343021124612610859 20691752 17 17023470737503110904 20764821 26 17604161422913779347 20775530 9 18339642239866205127 21197605 99 18193840576693884090 21304303 282 15730963302936340700 21315759 227 18263353699013753902 21344244 181 17845952796696620214 23424784 1240 18340211799642569047 23559900 14 17910381802318765692 25222932 49 18130223877808812079 25269216 80 16588605157887674217 3117164 225 17842008693257658681 338550 245 18261675990736823927 354706 132 17532671052089701366 3737641 26 18343588412609276653 4340502 62 18271237344094862600 463206 1 18192150610706385075 484989 97 18340218410341153334 508706 21 17894639171073719083 5104073 3 18341890745297634505 5309563 4 18336826519721118271 59755656 215 18335137626320500111 6823239 73 18269554932047573150 9709674 26 18196082240526805292 > 543.53 12.42 4.2 1.52 17.84 1.14 0.24 5.59 2 -1.28 -0.82 -1.38 0.31 2.39 > 1133.825 > 308.9 > 2 5 10 $$$$