6510782 -OEChem-04242407073D 56 59 0 0 0 0 0 0 0999 V2000 9.1353 -2.4433 -0.0743 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 1.2093 0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4934 -0.5043 0.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 1.2909 1.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5372 -1.9415 1.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0563 0.7997 2.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3463 0.7425 0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 -0.2339 -0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -0.6363 -1.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 0.9347 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6553 0.0363 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 0.7354 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -0.7424 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 1.7680 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 1.9686 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 1.6551 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 0.9823 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 2.8803 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 2.6822 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -0.0935 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 0.0461 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -2.0499 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.3591 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -0.0565 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 -0.3314 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 -0.4662 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1930 0.7039 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 -0.7116 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5616 -1.4058 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5183 -2.5622 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 -1.7704 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4396 -1.0143 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6474 -0.6547 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0139 -2.5733 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3257 0.3972 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 2.3725 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 3.6044 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 3.2296 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 0.8414 -2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 -0.4166 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 -0.8620 -2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 1.0809 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -2.6887 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0309 2.1615 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -0.3826 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0933 1.0330 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9907 -1.5159 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9937 -1.7735 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7079 -3.5810 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4934 -1.3067 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0118 0.1891 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2544 -0.2343 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8240 -3.2264 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3203 -3.1901 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4640 -2.2170 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7618 1.3807 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 12 2 0 0 0 0 5 32 2 0 0 0 0 6 35 1 0 0 0 0 6 56 1 0 0 0 0 7 35 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 20 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 22 30 2 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 0 0 0 0 26 35 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 6510782 > 1 > 7 2 12 4 5 9 30 22 18 8 26 24 19 17 6 1 28 21 11 14 16 29 23 20 27 10 25 3 15 13 > 44 1 -0.18 10 0.03 11 0.37 12 0.62 13 0.12 14 -0.11 15 0.09 16 0.09 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 0.06 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.09 27 -0.15 28 -0.15 29 0.28 3 -0.43 30 -0.15 31 0.18 32 0.63 35 0.63 36 0.15 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 49 0.15 5 -0.57 56 0.5 6 -0.65 7 -0.57 8 -0.11 9 -0.51 > 7.2 > 12 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 29 33 34 hydrophobe 3 6 7 35 anion 5 2 15 16 18 19 rings 5 8 9 10 11 12 rings 6 13 21 22 26 30 31 rings 6 17 23 24 25 27 28 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 006358BE00000007 > 123.1201 > 60.958 > 10 15 18343580725430154844 10190206 1 13118269357916625303 106641 1 17775284975653312368 10674148 151 17894914019385676001 10917259 69 18189895324339806277 11211813 128 18342460327118267574 11408170 108 18343589530335346071 11409948 41 14779812825413901968 11607047 74 18116440434799344396 11828042 206 17676483961137710469 11828042 58 17530967957394753189 12013929 94 18413393137856258510 12202916 173 18408609162854216491 12539745 222 18060140904171890313 13811026 1 18260548939530702521 14068700 675 17385729084069814220 14294032 229 16734096848987015421 14428016 86 9655581811802689929 14664723 55 9655575231886892863 14849402 71 16558739157660002368 14918687 75 17703783773707659351 14931854 50 17094959944770782155 15065858 18 18411132533364884709 15145347 29 17489587853429455006 15183329 4 14490192717476462065 15198563 99 16805598136794754173 15392192 104 16773800307326106110 15419008 91 18115290216877290452 15510794 2 18411416194348177645 15510800 12 18260840314760536795 15706992 2 12895068544131691370 16992610 120 12607406628651125280 18335252 114 12179849407676657142 18335252 98 18412265017968087116 18354007 30 17700146396661766785 18603816 31 17917425476440337271 19302320 297 12247672777445233890 20105231 36 17916876725543243254 20156587 128 15502642759944490437 2026 5 18408887304989066043 20721686 124 11674871187603442440 21130935 74 18199470961560597898 212700 22 18186238437419863059 21304304 249 18410015451047162559 21307412 95 17749397005544735771 21585482 111 9799150530337969651 21792938 169 18127679651095105629 22002106 203 18339640153008400023 22149856 69 18201450121245748496 23524908 199 12179832893342924792 23576562 1 11819866044577485435 24203241 11 17631162173387139775 24771293 8 10735877258344682059 2851757 41 18335149700086148811 3004659 81 17240768401991209877 3178227 256 17704353264980661432 3383291 50 18186809092824065171 3418910 222 18335711520890848628 4093350 32 13254802296521889068 4339292 15 18259981552833853494 437795 150 16443643397403717315 44880568 143 17895196529180707580 4516262 110 10159430774060162001 5718773 13 18409172121481318911 5758199 1 15195565689108706980 58083652 198 16558169554238126705 58902169 19 14201407117954600659 59682541 35 18131348622153050008 6081469 158 18113618993393055517 6126387 218 18273217479116851185 9663363 56 18333446556589872065 9689198 14 10952044550704277446 9962374 69 18270111435191604437 > 676.98 35.73 2.67 1.34 17 0.07 0.06 27.14 5.11 0.32 -0.56 0.14 0.04 2.12 > 1479.062 > 369.6 > 2 5 10 $$$$