56443786 -OEChem-05132412543D 46 48 0 0 0 0 0 0 0999 V2000 2.4661 3.0891 1.3535 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -2.8922 0.9755 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -2.0478 -0.9177 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -1.7109 0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 0.6934 -1.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0187 -1.8247 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 2.3807 -0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 1.0092 -0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2721 -0.7631 0.8348 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 1.5923 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 2.4402 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 0.0322 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 1.5920 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 0.8075 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 1.0406 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 1.7201 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 0.0222 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 0.8070 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 0.0224 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -1.3107 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 2.0407 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 0.4123 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 2.0924 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 -2.2733 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7371 -0.5505 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -1.8933 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0891 -1.6082 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -2.6352 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1385 -2.2846 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 2.7557 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 3.3691 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 2.1980 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 0.7989 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7734 0.8161 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 -0.5582 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 3.2258 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9816 1.4527 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 2.3248 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -3.3219 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 -0.2548 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4763 -0.7083 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2477 -2.6423 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -3.5796 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7746 -2.9124 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6561 -2.9114 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7604 -1.5317 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 27 2 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 21 2 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 22 2 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 14 33 1 0 0 0 0 15 23 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 56443786 > 1 > 1 104 83 123 96 122 92 43 75 91 36 112 98 59 32 106 113 142 93 87 149 140 56 72 132 30 148 133 120 84 105 3 128 136 61 103 33 114 143 62 131 85 111 40 125 67 78 109 130 45 116 144 42 46 108 86 100 38 146 69 70 118 37 58 25 139 18 121 63 145 4 102 57 135 60 12 53 51 47 101 15 49 97 107 14 79 74 110 80 66 35 34 44 127 23 7 129 88 73 94 124 76 27 5 137 50 20 26 89 6 19 81 90 16 11 99 24 29 54 13 134 71 147 17 2 150 115 55 68 52 95 65 28 48 117 119 64 39 9 126 77 10 22 82 21 31 8 41 138 141 > 40 1 -0.08 10 -0.14 11 0.2 12 0.05 13 -0.15 14 -0.15 15 0.17 16 0.57 17 0.12 18 -0.15 19 -0.15 2 -0.34 20 0.08 21 0.44 22 -0.15 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 0.96 29 0.06 3 -0.34 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.37 42 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.57 9 -0.55 > 9 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 5 1 8 15 21 23 rings 6 10 13 14 17 18 19 rings 6 12 20 22 24 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 035D438A00000001 > 80.4644 > 40.597 > 10316853 100 18334294309597484314 10669705 251 18116442625549039899 11409948 8 18342446081407813256 11578080 2 16772084043475743946 11963148 33 18336259025503387626 12596602 18 17775847917101429697 12778500 126 13542470834894694926 13383661 66 17915472601522619198 13402501 40 18260834782415248506 13533116 47 18270679891356695209 13782708 43 18188206503388103128 14950920 106 17846500348659898817 15238133 3 11815598814913375936 15361156 5 17895767205484810157 15510800 12 17677342744354080443 15721738 202 18201719557133541171 18608769 82 18335700580990875326 21049683 271 18410578405633992660 21197605 99 18340488962424706618 21585482 310 17749681796056922299 21774942 28 12035717700487012558 23522609 53 18124067622154193776 23559900 14 18187078442876184941 23569917 315 18265618672891224722 25222932 49 18410572847497308214 25269216 80 16443348672542262781 2748736 6 9079111146382223639 3737641 26 17984986982067751750 404807 78 17531258304318183458 437795 51 18342174488687015724 439807 62 18260829241828269597 4461854 278 18059303149041515767 465052 167 18201720639660634188 474113 269 18059847408029311999 484989 97 18334865987657855818 508706 21 17530685403473513545 5104073 3 17703789223626090849 5309563 4 18409728439383178129 57724786 102 12966545591882717562 86090 222 18187361060344994411 8863177 126 18411979182776924080 > 553.56 20.61 3.57 1.28 22.75 0.34 -0.03 16.09 0.6 -1.4 0.78 0.75 -0.31 1.33 > 1177.712 > 311 > 2 5 10 $$$$