40990886 -OEChem-03282407553D 51 54 0 0 0 0 0 0 0999 V2000 -1.3882 -2.1900 2.8479 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 -2.1306 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 -2.3411 3.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 0.1256 0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3384 4.6990 1.8496 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6548 5.0710 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4343 -0.7866 -1.4089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 -2.2250 1.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 -0.9297 -0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -1.9942 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 0.4784 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -2.1241 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 -2.2781 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -2.0521 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -2.1563 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 -0.9886 -2.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 -2.9818 -1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 -2.3454 -2.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -2.2630 2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -0.8762 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 1.3075 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 0.9085 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 0.1578 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 -0.0582 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 2.5667 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 2.1677 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 2.9969 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 1.4588 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 1.0268 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 -1.4410 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 2.5439 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 2.3279 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 4.3253 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -2.8343 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 -2.7778 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 -2.0480 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -0.1629 -3.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 -4.0451 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 -2.8233 -3.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 0.9859 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 0.2862 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1403 -1.8552 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 3.1891 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 2.4766 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 1.7134 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7212 0.8770 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4288 -1.4316 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 -1.9639 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4308 -2.0095 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 3.5577 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 3.1729 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 33 1 0 0 0 0 6 33 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 42 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 45 1 0 0 0 0 29 32 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 2 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M CHG 1 5 -1 M END > 40990886 > 1 > 1 100 30 69 105 67 84 138 54 51 27 140 82 102 80 113 49 123 128 77 62 79 126 144 52 41 103 110 55 151 108 20 42 73 25 130 150 59 98 28 147 34 86 91 92 112 57 133 60 114 83 75 61 135 99 33 137 38 31 23 72 58 45 134 131 2 118 106 64 109 139 46 13 78 50 125 145 141 63 136 124 17 117 7 85 40 104 129 121 107 15 36 94 32 111 143 149 47 22 142 12 26 90 35 71 89 119 48 148 37 14 66 68 5 9 154 152 122 115 101 24 74 11 4 53 43 93 95 16 97 56 127 65 76 19 116 8 132 21 39 153 6 120 44 96 10 146 3 88 29 70 18 81 87 > 46 1 -0.24 10 -0.2 11 -0.02 12 0.12 13 0.36 14 -0.11 15 0.62 16 -0.3 17 -0.15 18 -0.15 19 0.77 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 0.12 24 -0.14 25 -0.15 26 -0.15 27 -0.18 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 0.98 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.9 50 0.15 51 0.15 6 -0.9 7 0.33 8 -0.42 9 -0.55 > 7.4 > 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 33 anion 5 1 8 12 15 19 rings 5 7 10 16 17 18 rings 6 11 21 22 25 26 27 rings 6 23 24 28 29 31 32 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 027178A600000001 > 101.1203 > 55.884 > 10305334 12 18341624667889975765 10670039 82 18335978757643582548 11374522 363 17396134643531326636 11477941 20 18058159699570363748 12788726 201 18336254743013817993 14187579 7 18341612642049559596 14279260 333 18268148644450103150 14395042 70 16407911189241005065 14713325 29 18410865373214128075 15183329 4 18113332012759271342 15419009 47 18055356834605343758 15968369 153 18268451176596456897 16067690 210 18412266133905912220 16708801 149 18260545645829324404 16991981 162 18130223753397555089 19311894 1 18270962328485259836 21772528 278 17823725004414109040 312425 83 18130233640422904814 3610482 184 18336564745685633036 38570 142 18044107760726634514 437795 83 18193286406656059436 4616759 239 16881880278198694208 469060 322 15864081991881365379 508706 21 18187649158572991128 531348 171 18201443536834329302 5895379 119 18196069072331454666 5937810 71 16879943926837095478 7288768 16 17749964262579870915 9980921 221 18191894339146433388 9981440 41 15647593611154482135 > 638.68 13.49 5.57 2.58 28.37 7.24 0.65 4.43 -8.07 -5.87 2.54 -2.72 -2.36 -3.18 > 1390.364 > 349.4 > 2 5 10 $$$$