31958 -OEChem-05241321042D 81 87 0 1 0 0 0 0 0999 V2000 9.9849 0.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5029 -2.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3633 1.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0850 1.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 1.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 2.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 -2.1243 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5884 1.4260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2293 0.1786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.1727 0.4591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8707 -0.8717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3633 -1.3214 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4972 -0.8214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2293 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3633 0.6786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0852 0.9995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6993 1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8707 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5507 1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0852 -1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9849 -1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6115 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5901 0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5867 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0702 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 1.3474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8329 -3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8550 -2.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 -2.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 1.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 0.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6545 -1.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8263 0.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3898 1.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1584 1.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 0.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8867 0.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4701 0.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1773 0.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0765 2.1609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2284 2.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9153 -2.2387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6182 -1.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1066 -0.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9477 -0.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1955 -0.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 -2.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9161 -1.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1720 -0.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -0.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9682 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3802 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9002 1.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 0.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3848 1.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6488 -3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3689 -3.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 -3.1607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9471 -3.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -1.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 -2.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6711 2.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1983 2.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4599 2.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 3.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 3.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 3.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 -0.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -0.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 0.0149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 12 2 1 1 0 0 0 2 29 1 0 0 0 0 15 3 1 1 0 0 0 3 61 1 0 0 0 0 16 4 1 6 0 0 0 4 63 1 0 0 0 0 5 28 1 0 0 0 0 5 33 1 0 0 0 0 6 33 2 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 35 1 0 0 0 0 8 37 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 6 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 40 1 6 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 23 2 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 32 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 M END > 31958 > 1 > 1140 > 7 > 3 > 4 > AAADcfB7OAAAAAAAAAAAAAAAAAAAAWIAAAA0YIEABYAQAECBgAAAHgAQCAAAD1zhngYuiJPJlgCoAzT3TACCgCA1ACAA2aE4TNgbNnrAtZmHUYhn0AHf6Uf08P4PgAAAAAAAAADCAAYQADCAAAAAAAAAAA== > InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20?,21-,24-,27+,28?,29+,30+,31?/m1/s1 > ISNYUQWBWALXEY-MXHVQNHZSA-N > 1.6 > 538.304287 > C31H42N2O6 > 538.67498 > CC1=CNC(=C1C(=O)OC(C)C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C > CC1=CNC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C > 104 > 538.304287 > 0 > 39 > 5 > 3 > 0 > 0 > 0 > 1 > 3 > 1 5 255 > 9 1 3 10 22 6 11 40 6 13 25 3 12 2 5 28 62 3 15 3 5 34 35 8 34 36 8 36 37 8 16 4 6 8 35 8 8 37 8 $$$$