@MOLECULE 50315049 89 96 1 SMALL USER_CHARGES @ATOM 1 O1 5.7478 5.5633 3.4748 O.2 1 noname -0.2544 2 C1 5.3514 6.7488 3.4655 C.2 1 noname 0.1200 3 N1 6.1336 7.6314 2.7073 N.3 1 noname -0.1234 4 N2 4.1913 6.9943 4.2156 N.3 1 noname -0.1264 5 C2 7.3013 7.1815 2.1500 C.2 1 noname -0.0025 6 C3 3.6090 5.9827 4.9251 C.2 1 noname -0.0206 7 C4 8.1254 6.1212 2.6891 C.2 1 noname -0.0216 8 C5 7.6143 7.8545 0.9358 C.2 1 noname -0.0216 9 C6 2.4877 6.4606 5.6557 C.2 1 noname -0.0318 10 C7 4.0888 4.6179 4.9906 C.2 1 noname -0.0318 11 C8 9.2728 5.7288 1.9668 C.2 1 noname -0.0110 12 C9 8.7753 7.4487 0.2137 C.2 1 noname -0.0110 13 C10 1.8414 5.5498 6.5359 C.2 1 noname -0.0450 14 C11 3.4189 3.6970 5.8202 C.2 1 noname -0.0450 15 C12 9.5956 6.3909 0.7307 C.2 1 noname -0.0178 16 C13 2.3191 4.1991 6.5560 C.2 1 noname -0.0472 17 C14 10.7704 5.9594 0.0311 C.2 1 noname 0.0805 18 C15 1.5634 3.1345 7.2253 C.3 1 noname 0.0235 19 N3 11.2069 6.5928 -1.1147 N.2 1 noname -0.2415 20 N4 11.5408 4.9222 0.5134 N.2 1 noname -0.2415 21 N5 0.5302 2.5695 6.3122 N.3 1 noname -0.2965 22 C16 12.2938 6.1441 -1.7943 C.2 1 noname 0.0975 23 C17 12.6288 4.4729 -0.1516 C.2 1 noname 0.0975 24 C18 -0.0169 1.3096 6.9073 C.3 1 noname 0.0114 25 C19 -0.4281 3.6116 5.7856 C.3 1 noname 0.0114 26 N6 12.9203 5.0580 -1.3170 N.2 1 noname -0.2284 27 N7 13.0388 6.7508 -2.7812 N.3 1 noname -0.0496 28 N8 13.6575 3.6896 0.3032 N.3 1 noname -0.0496 29 C20 -1.5549 1.1458 6.7153 C.3 1 noname 0.0108 30 C21 -1.6980 3.7276 6.6453 C.3 1 noname 0.0108 31 C22 13.6196 8.0505 -2.5973 C.3 1 noname 0.0412 32 C23 13.7592 6.0470 -3.8223 C.3 1 noname 0.0412 33 C24 14.5136 4.1552 1.3538 C.3 1 noname 0.0412 34 C25 14.3408 2.6595 -0.4388 C.3 1 noname 0.0412 35 N9 -2.3765 2.4056 6.7884 N.3 1 noname -0.3037 36 C26 13.3774 8.9122 -3.8949 C.3 1 noname 0.0628 37 C27 15.1001 7.5981 -2.4626 C.3 1 noname -0.0332 38 C28 13.5038 6.7640 -5.1974 C.3 1 noname 0.0628 39 C29 15.2024 6.2918 -3.3077 C.3 1 noname -0.0332 40 C30 15.5863 5.0709 0.6492 C.3 1 noname 0.0628 41 C31 15.1559 2.8496 1.8637 C.3 1 noname -0.0332 42 C32 15.4560 3.3644 -1.3027 C.3 1 noname 0.0628 43 C33 14.9820 1.8434 0.6989 C.3 1 noname -0.0332 44 C34 -3.1736 2.3972 8.0140 C.3 1 noname -0.0132 45 O2 13.8356 8.1924 -5.0944 O.3 1 noname -0.3780 46 O3 16.0864 4.5218 -0.6300 O.3 1 noname -0.3780 47 H1 5.8558 8.5916 2.5625 H 1 noname 0.1385 48 H2 3.7695 7.9115 4.2451 H 1 noname 0.1385 49 H3 7.8847 5.6239 3.6286 H 1 noname 0.0639 50 H4 6.9803 8.6611 0.5678 H 1 noname 0.0639 51 H5 2.1368 7.4867 5.5452 H 1 noname 0.0639 52 H6 4.9530 4.2843 4.4162 H 1 noname 0.0639 53 H7 9.8996 4.9271 2.3574 H 1 noname 0.0630 54 H8 9.0329 7.9419 -0.7236 H 1 noname 0.0630 55 H9 1.0148 5.8734 7.1684 H 1 noname 0.0626 56 H10 3.7334 2.6556 5.8888 H 1 noname 0.0626 57 H11 2.2764 2.3352 7.4274 H 1 noname 0.0481 58 H12 1.0303 3.6102 8.0484 H 1 noname 0.0481 59 H13 0.4555 0.5024 6.3476 H 1 noname 0.0444 60 H14 0.1558 1.4033 7.9794 H 1 noname 0.0444 61 H15 0.0927 4.5652 5.8730 H 1 noname 0.0444 62 H16 -0.7485 3.2533 4.8073 H 1 noname 0.0444 63 H17 -1.6934 0.7869 5.6954 H 1 noname 0.0443 64 H18 -1.8998 0.5442 7.5563 H 1 noname 0.0443 65 H19 -1.3776 4.0083 7.6486 H 1 noname 0.0443 66 H20 -2.3949 4.3625 6.0982 H 1 noname 0.0443 67 H21 13.2084 8.6072 -1.7552 H 1 noname 0.0496 68 H22 13.4663 5.0032 -3.9354 H 1 noname 0.0496 69 H23 13.9748 4.6917 2.1348 H 1 noname 0.0496 70 H24 13.6686 2.0838 -1.0751 H 1 noname 0.0496 71 H25 12.3006 9.0244 -4.0217 H 1 noname 0.0583 72 H26 14.0135 9.7949 -3.8298 H 1 noname 0.0583 73 H27 15.7218 8.3541 -2.9422 H 1 noname 0.0284 74 H28 15.2714 7.3335 -1.4192 H 1 noname 0.0284 75 H29 14.2073 6.3543 -5.9221 H 1 noname 0.0583 76 H30 12.4329 6.7286 -5.3973 H 1 noname 0.0583 77 H31 15.4573 5.4751 -2.6324 H 1 noname 0.0284 78 H32 15.8324 6.5008 -4.1724 H 1 noname 0.0284 79 H33 15.0842 5.9983 0.3736 H 1 noname 0.0583 80 H34 16.4612 5.0971 1.2987 H 1 noname 0.0583 81 H35 16.2229 3.0326 1.9904 H 1 noname 0.0284 82 H36 14.5604 2.4935 2.7043 H 1 noname 0.0284 83 H37 16.2652 2.6450 -1.4291 H 1 noname 0.0583 84 H38 14.9628 3.7890 -2.1770 H 1 noname 0.0583 85 H39 14.2591 1.0907 1.0134 H 1 noname 0.0284 86 H40 15.9756 1.5404 0.3687 H 1 noname 0.0284 87 H41 -3.3685 1.3674 8.3136 H 1 noname 0.0394 88 H42 -2.6273 2.9089 8.8063 H 1 noname 0.0394 89 H43 -4.1194 2.9089 7.8358 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 23 26 1 31 24 29 1 32 25 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 35 1 39 31 36 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 33 41 1 45 34 42 1 46 34 43 1 47 35 44 1 48 36 45 1 49 37 39 1 50 38 45 1 51 40 46 1 52 41 43 1 53 42 46 1 54 3 47 1 55 4 48 1 56 7 49 1 57 8 50 1 58 9 51 1 59 10 52 1 60 11 53 1 61 12 54 1 62 13 55 1 63 14 56 1 64 18 57 1 65 18 58 1 66 24 59 1 67 24 60 1 68 25 61 1 69 25 62 1 70 29 63 1 71 29 64 1 72 30 65 1 73 30 66 1 74 31 67 1 75 32 68 1 76 33 69 1 77 34 70 1 78 36 71 1 79 36 72 1 80 37 73 1 81 37 74 1 82 38 75 1 83 38 76 1 84 39 77 1 85 39 78 1 86 40 79 1 87 40 80 1 88 41 81 1 89 41 82 1 90 42 83 1 91 42 84 1 92 43 85 1 93 43 86 1 94 44 87 1 95 44 88 1 96 44 89 1 @SUBSTRUCTURE 1 noname 1