@MOLECULE 50315076 91 97 1 SMALL USER_CHARGES @ATOM 1 O1 7.3344 9.6457 -1.2390 O.2 1 noname -0.2544 2 C1 6.6667 10.5180 -0.6426 C.2 1 noname 0.1197 3 N1 7.1274 11.8617 -0.5788 N.3 1 noname -0.1327 4 N2 5.4358 10.1825 -0.0180 N.3 1 noname -0.1234 5 C2 8.0577 12.4443 -1.3972 C.2 1 noname -0.0527 6 C3 4.7677 9.0531 -0.3714 C.2 1 noname -0.0025 7 C4 8.5711 13.7087 -0.9681 C.2 1 noname -0.0357 8 C5 8.5016 11.8531 -2.6322 C.2 1 noname -0.0357 9 C6 4.4354 8.1151 0.6627 C.2 1 noname -0.0216 10 C7 4.5127 8.8044 -1.7645 C.2 1 noname -0.0216 11 C8 9.5155 14.3968 -1.7848 C.2 1 noname -0.0586 12 C9 9.4484 12.5403 -3.4443 C.2 1 noname -0.0586 13 C10 3.8701 6.8683 0.2699 C.2 1 noname -0.0110 14 C11 3.9708 7.5595 -2.1403 C.2 1 noname -0.0110 15 C12 9.9627 13.8283 -3.0284 C.2 1 noname -0.0309 16 C13 3.6516 6.5966 -1.1267 C.2 1 noname -0.0178 17 N3 10.9187 14.5038 -3.8032 N.3 1 noname -0.1358 18 C14 3.0545 5.3656 -1.5308 C.2 1 noname 0.0804 19 C15 10.7486 14.8073 -5.1941 C.3 1 noname 0.0046 20 C16 12.1823 14.8912 -3.2225 C.3 1 noname 0.0046 21 N4 2.8632 5.0953 -2.8619 N.2 1 noname -0.2419 22 N5 2.5734 4.4642 -0.6128 N.2 1 noname -0.2418 23 C17 10.8282 16.3444 -5.4855 C.3 1 noname -0.0242 24 C18 12.4371 16.4270 -3.3044 C.3 1 noname -0.0242 25 C19 2.2453 3.9715 -3.2848 C.2 1 noname 0.0973 26 C20 1.9703 3.3197 -1.0215 C.2 1 noname 0.0974 27 C21 11.6553 17.1912 -4.4548 C.3 1 noname 0.0115 28 N6 1.8491 3.1046 -2.3421 N.2 1 noname -0.2287 29 N7 1.8717 3.7054 -4.5794 N.3 1 noname -0.0519 30 N8 1.2453 2.4278 -0.2832 N.3 1 noname -0.0496 31 N9 12.5797 18.0666 -5.1736 N.3 1 noname -0.3062 32 C22 0.9945 4.5846 -5.3879 C.3 1 noname 0.0380 33 C23 2.2285 2.3760 -5.0567 C.3 1 noname 0.0299 34 C24 0.0640 2.8269 0.4243 C.3 1 noname 0.0412 35 C25 1.2114 1.0098 -0.5487 C.3 1 noname 0.0412 36 C26 11.8229 18.9637 -6.0454 C.3 1 noname -0.0133 37 C27 13.4903 17.2562 -5.9807 C.3 1 noname -0.0133 38 C28 -0.0570 3.7444 -6.1917 C.3 1 noname 0.0625 39 C29 0.1349 5.6140 -4.6199 C.3 1 noname -0.0468 40 C30 0.9077 1.6289 -5.4453 C.3 1 noname 0.0600 41 C31 0.0652 2.1579 1.8505 C.3 1 noname 0.0628 42 C32 -0.9601 2.1768 -0.5467 C.3 1 noname -0.0332 43 C33 1.3121 0.2368 0.8146 C.3 1 noname 0.0628 44 C34 -0.2040 0.9706 -1.1884 C.3 1 noname -0.0332 45 O2 -0.2702 2.4880 -5.4911 O.3 1 noname -0.3783 46 O3 0.2730 0.7062 1.7413 O.3 1 noname -0.3780 47 H1 6.7497 12.4736 0.1305 H 1 noname 0.1385 48 H2 5.0237 10.7636 0.6980 H 1 noname 0.1385 49 H3 8.2445 14.1453 -0.0243 H 1 noname 0.0639 50 H4 8.1202 10.8836 -2.9528 H 1 noname 0.0639 51 H5 4.6071 8.3427 1.7148 H 1 noname 0.0639 52 H6 4.7281 9.5520 -2.5279 H 1 noname 0.0639 53 H7 9.8978 15.3633 -1.4564 H 1 noname 0.0639 54 H8 9.7773 12.0835 -4.3778 H 1 noname 0.0639 55 H9 3.6079 6.1311 1.0288 H 1 noname 0.0630 56 H10 3.8016 7.3453 -3.1955 H 1 noname 0.0630 57 H11 11.5993 14.3322 -5.6825 H 1 noname 0.0435 58 H12 9.7350 14.4780 -5.4227 H 1 noname 0.0435 59 H13 12.0923 14.6298 -2.1681 H 1 noname 0.0435 60 H14 12.9323 14.4011 -3.8434 H 1 noname 0.0435 61 H15 11.3643 16.4322 -6.4305 H 1 noname 0.0296 62 H16 9.8036 16.7075 -5.4044 H 1 noname 0.0296 63 H17 12.0530 16.8288 -2.3668 H 1 noname 0.0296 64 H18 13.4950 16.5267 -3.5473 H 1 noname 0.0296 65 H19 10.9146 17.8112 -3.9498 H 1 noname 0.0467 66 H20 1.7644 5.0984 -5.9634 H 1 noname 0.0493 67 H21 2.8123 2.5321 -5.9639 H 1 noname 0.0459 68 H22 2.6731 1.8629 -4.2040 H 1 noname 0.0459 69 H23 -0.0351 3.9009 0.5820 H 1 noname 0.0496 70 H24 2.0194 0.6277 -1.1727 H 1 noname 0.0496 71 H25 11.2397 19.6550 -5.4371 H 1 noname 0.0394 72 H26 12.5127 19.5262 -6.6746 H 1 noname 0.0394 73 H27 11.1522 18.3785 -6.6746 H 1 noname 0.0394 74 H28 14.1404 16.6776 -5.3244 H 1 noname 0.0394 75 H29 12.9131 16.5785 -6.6097 H 1 noname 0.0394 76 H30 14.0964 17.9082 -6.6097 H 1 noname 0.0394 77 H31 -1.0121 4.2685 -6.1563 H 1 noname 0.0582 78 H32 0.3823 3.4764 -7.1526 H 1 noname 0.0582 79 H33 0.2601 5.4640 -3.5476 H 1 noname 0.0247 80 H34 0.4523 6.6224 -4.8853 H 1 noname 0.0247 81 H35 -0.9140 5.4815 -4.8853 H 1 noname 0.0247 82 H36 1.0269 1.2776 -6.4702 H 1 noname 0.0580 83 H37 0.6938 0.9183 -4.6469 H 1 noname 0.0580 84 H38 0.9335 2.5328 2.3923 H 1 noname 0.0583 85 H39 -0.9329 2.2746 2.2728 H 1 noname 0.0583 86 H40 -1.7762 1.7762 0.0545 H 1 noname 0.0284 87 H41 -1.1684 2.8976 -1.3374 H 1 noname 0.0284 88 H42 1.0777 -0.8101 0.6217 H 1 noname 0.0583 89 H43 2.2599 0.5062 1.2807 H 1 noname 0.0583 90 H44 -0.0925 1.1738 -2.2535 H 1 noname 0.0284 91 H45 -0.6927 0.0545 -0.8567 H 1 noname 0.0284 @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 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 32 29 1 36 29 33 1 37 30 34 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 34 41 1 45 34 42 1 46 35 43 1 47 35 44 1 48 38 45 1 49 40 45 1 50 41 46 1 51 42 44 1 52 43 46 1 53 3 47 1 54 4 48 1 55 7 49 1 56 8 50 1 57 9 51 1 58 10 52 1 59 11 53 1 60 12 54 1 61 13 55 1 62 14 56 1 63 19 57 1 64 19 58 1 65 20 59 1 66 20 60 1 67 23 61 1 68 23 62 1 69 24 63 1 70 24 64 1 71 27 65 1 72 32 66 1 73 33 67 1 74 33 68 1 75 34 69 1 76 35 70 1 77 36 71 1 78 36 72 1 79 36 73 1 80 37 74 1 81 37 75 1 82 37 76 1 83 38 77 1 84 38 78 1 85 39 79 1 86 39 80 1 87 39 81 1 88 40 82 1 89 40 83 1 90 41 84 1 91 41 85 1 92 42 86 1 93 42 87 1 94 43 88 1 95 43 89 1 96 44 90 1 97 44 91 1 @SUBSTRUCTURE 1 noname 1