51030643 -OEChem-04242422253D 51 55 0 0 0 0 0 0 0999 V2000 -5.3660 0.8173 -0.7762 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7468 -0.1353 1.1410 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1262 -1.2128 -0.7092 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 0.5215 -0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 -1.4147 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 0.5914 -0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 2.5126 1.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 0.8670 -0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7824 2.8734 -0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 -1.5796 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 -2.3734 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 -2.1644 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -0.1891 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 -1.8648 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -3.7597 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 -3.5540 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 -4.3503 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 -1.5754 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 -1.6655 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 1.9012 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.0777 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 -0.8879 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 -1.0869 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 -1.1771 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 2.3667 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 0.7185 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -0.3659 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.6192 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 0.1523 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 2.0972 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 3.0495 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 2.9324 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 3.2117 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 2.2026 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 -4.3994 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 -4.0409 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 0.2441 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -5.4318 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 2.0506 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 2.5292 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -1.7232 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 -1.8852 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -0.8659 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6667 -1.0237 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 2.4888 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 -0.9206 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 2.6622 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 3.2564 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 3.0410 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 3.5451 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8522 2.8012 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 4 37 1 0 0 0 0 5 12 1 0 0 0 0 5 21 2 0 0 0 0 6 13 2 0 0 0 0 6 21 1 0 0 0 0 7 25 1 0 0 0 0 7 32 2 0 0 0 0 8 29 2 0 0 0 0 8 34 1 0 0 0 0 9 30 1 0 0 0 0 9 34 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 28 31 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 33 2 0 0 0 0 31 48 1 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 M END > 51030643 > 0.8 > 1 12 16 15 10 14 18 17 8 9 11 4 3 7 5 13 6 2 > 45 1 -0.34 12 0.31 13 0.41 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.51 21 0.62 22 -0.14 23 -0.15 24 -0.15 25 0.17 27 1.16 28 -0.15 29 0.16 3 -0.34 30 0.16 31 -0.15 32 0.16 33 -0.15 34 0.47 35 0.15 36 0.15 37 0.4 38 0.15 4 -0.87 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 -0.62 7 -0.62 8 -0.62 9 -0.62 > 6 > 11 1 4 donor 1 7 acceptor 1 8 acceptor 3 4 6 13 cation 3 5 6 21 cation 3 8 9 34 cation 6 10 11 12 15 16 17 rings 6 14 18 19 22 23 24 rings 6 5 6 10 12 13 21 rings 6 7 25 28 31 32 33 rings 6 8 9 26 29 30 34 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 030AAA7300000001 > 117.2105 > 55.999 > 10050765 1 18266458706981820703 1100329 8 18122908891463469188 11135609 187 18337943490333781397 11136131 41 18261383396148410746 11513181 2 18201159841032505399 11578080 2 17342903046344215619 12355185 1 17915177046899456804 12390115 104 18341344322821407740 12788726 201 18342171176507303056 13140716 1 17977390765337288746 13631057 29 18342733040240446245 13911987 19 18264191677182696367 140371 6 18114476646606187443 14040221 97 18187086139800237453 14394314 77 18342184341411052361 14400156 162 15864893362747968904 14765038 42 18058748922234614113 14790565 3 18410578413827495576 14840074 17 18339928215609588385 15320467 1 18410292553584135452 15361156 5 18126577949740117934 15575132 122 18410573993757450501 15776043 110 17968359188628814034 19611394 137 17753059572744425163 21236236 1 18411419514041704680 21623110 236 18268149747887452401 21857420 4 13714949771596838692 23559900 14 18050844416903978370 283562 15 18339076094103655075 3380486 145 18117298024051976467 350125 39 18411419544343878648 46194498 28 17988372459784779374 469060 322 18262532458818602945 5171179 24 17772737506017804401 5265222 85 18338236097612353124 6036956 94 18046354299200666428 6371009 1 18337664317511730076 9981440 41 18334581247698872682 > 648 14.03 5.03 1 12.52 1.2 -0.03 -9.8 0.49 0.49 -0.09 -1.24 -0.2 -0.31 > 1459.362 > 341.1 > 2 5 10 $$$$