25062766 -OEChem-04252413213D 53 56 0 0 0 0 0 0 0999 V2000 6.4073 -4.1559 -0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 -2.9184 0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 -1.6425 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 3.1303 0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 2.3373 0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 4.7005 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9725 -1.6996 -0.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6903 -2.6149 1.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -2.1950 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 -2.6320 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7175 -3.1527 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1856 -3.5671 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -0.4502 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 0.7085 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -0.4197 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 1.9279 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 1.8975 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 0.7693 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 3.4026 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 1.4952 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 2.6344 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 1.3458 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 0.5424 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -0.7089 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 3.9218 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 0.2438 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -0.5596 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 4.9250 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 -1.8581 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9696 -2.7393 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9277 -2.6685 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 -1.4142 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6827 -2.7331 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0764 -3.2182 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 -2.1480 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 -3.6550 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -2.6205 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0916 -3.0375 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 -4.3755 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 0.7080 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -1.3038 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 2.7942 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 0.7564 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 3.9688 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 2.0708 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 0.6436 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 4.1506 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 0.1498 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -1.2880 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 5.9687 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2190 -0.7958 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4733 -3.7148 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4749 -2.5979 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 29 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 44 1 0 0 0 0 5 19 1 0 0 0 0 5 21 2 0 0 0 0 6 19 2 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 51 1 0 0 0 0 8 31 3 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 25062766 > 1 > 1 29 8 19 26 10 9 27 20 21 30 23 5 16 31 22 14 25 18 32 4 28 12 17 15 7 11 24 3 13 6 2 > 42 1 -0.56 10 0.37 11 0.28 12 0.28 13 0.1 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.72 2 -0.57 21 0.31 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.54 3 -0.84 30 0.5 31 0.36 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.37 6 -0.62 7 -0.73 8 -0.56 9 0.37 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 4 4 5 6 19 cation 6 1 3 9 10 11 12 rings 6 13 14 15 16 17 18 rings 6 20 22 23 24 26 27 rings 6 5 6 19 21 25 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017E6D6E00000001 > 108.3676 > 60.897 > 10258705 36 17899705841452711603 10319688 140 18265334095702700356 10622 236 18343014506268168997 10693767 8 18268698588847055927 10940486 97 17901395494212857348 11409948 35 18338794629009693663 11409948 41 17982994938125072223 117089 54 18340211804048637622 12107183 9 18270695233670973313 12124843 1 17967818198121068254 12166972 35 18113338608773834751 12655387 17 18340785749856230389 13248334 5 18051131698814363737 1361 4 18267869381392365766 1361 87 17749401407021401931 13785724 45 18340209682634830405 13911852 28 18411980299589870405 13989917 61 18050005798828094523 14040222 275 18267325220981964998 14347332 77 18338234869187792378 14866123 147 18196653999928207793 15152005 290 9151165454891749178 15250474 111 17900540078397546106 15400415 2 17113534274051972221 15803439 3 16741120382065443556 17138139 8 17969786268611480258 17492 89 18411135801951437844 17909252 39 18339643442700057224 19301679 30 18342745096102610103 19311894 1 18121500142380422048 19319366 153 18049445035408640612 20775438 99 17906714144655435947 208703 8 18411412878665554558 21130935 74 18124879225808731171 21133410 171 17540481999936958435 21133410 58 18196079157400358783 21307412 95 18266733585184450301 21585482 57 9151177511656214203 23523788 1 18053911131306976426 23559900 14 18267574707812739088 23569914 152 17980723183876700279 23569914 2 12964909364268583947 23569943 247 18409727388092462035 255183 451 18412831300030296366 2748736 6 9007051340626516494 2835820 82 18339359798991805975 3383291 50 17908706124812716073 3991529 202 18192454029330739515 4017518 198 17255679695124724220 404807 14 18410295813790568427 44062 13 18123471579772363424 46194498 28 17387964516132496981 484985 159 18193272984002109061 508706 21 17983578507577417654 5219985 13 8934999278300445281 5309563 4 18412262830806509679 58260988 647 18335706100524848835 6058803 2 18266197062582305204 70251023 43 18337109067912879705 7970288 3 18411979195514081110 9831232 110 18119526789807541263 9849439 229 9367344838343685400 9980921 52 17700952574416926031 > 596.34 20.48 6.83 1.06 13.95 3.88 0.06 -36.8 1.45 -1.77 -0.31 -0.2 -0.64 0.15 > 1289.466 > 322 > 2 5 10 $$$$