@MOLECULE 50315050 80 86 1 SMALL USER_CHARGES @ATOM 1 O1 5.9441 13.8383 7.9527 O.2 1 noname -0.2544 2 C1 6.1544 15.0691 8.0101 C.2 1 noname 0.1200 3 N1 5.3666 15.8490 8.7630 N.3 1 noname -0.1234 4 N2 7.1676 15.6087 7.3188 N.3 1 noname -0.1264 5 C2 4.3535 15.3093 9.4543 C.2 1 noname -0.0025 6 C3 7.9553 14.8289 6.5659 C.2 1 noname -0.0206 7 C4 3.7160 14.1381 8.9374 C.2 1 noname -0.0216 8 C5 3.9522 15.9272 10.6799 C.2 1 noname -0.0216 9 C6 9.0063 15.3886 5.8488 C.2 1 noname -0.0318 10 C7 7.7215 13.4602 6.5020 C.2 1 noname -0.0318 11 C8 2.6427 13.5600 9.6928 C.2 1 noname -0.0110 12 C9 2.8737 15.3321 11.4225 C.2 1 noname -0.0110 13 C10 9.8235 14.5797 5.0678 C.2 1 noname -0.0450 14 C11 8.5387 12.6512 5.7211 C.2 1 noname -0.0450 15 C12 2.2061 14.1302 10.9451 C.2 1 noname -0.0178 16 C13 9.5897 13.2110 5.0040 C.2 1 noname -0.0472 17 C14 1.1262 13.4804 11.6899 C.2 1 noname 0.0805 18 C15 10.4480 12.3613 4.1836 C.3 1 noname 0.0228 19 N3 0.6249 14.0236 12.8494 N.2 1 noname -0.2415 20 N4 0.5308 12.3186 11.2531 N.2 1 noname -0.2415 21 N5 11.5725 11.8842 4.9870 N.3 1 noname -0.3050 22 C16 -0.3365 13.3910 13.6061 C.2 1 noname 0.0975 23 C17 -0.4302 11.6844 11.9797 C.2 1 noname 0.0975 24 C18 12.4320 11.0334 4.1656 C.3 1 noname -0.0133 25 C19 12.3420 13.0273 5.4755 C.3 1 noname -0.0133 26 N6 -0.7634 12.1987 13.1591 N.2 1 noname -0.2284 27 N7 -1.1365 13.8574 14.6262 N.3 1 noname -0.0496 28 N8 -1.3412 10.7379 11.5560 N.3 1 noname -0.0496 29 C20 -1.9556 15.0314 14.4853 C.3 1 noname 0.0412 30 C21 -1.6959 13.0322 15.6916 C.3 1 noname 0.0412 31 C22 -2.3099 11.0519 10.5545 C.3 1 noname 0.0412 32 C23 -1.8135 9.6134 12.3185 C.3 1 noname 0.0412 33 C24 -1.8531 15.9145 15.7916 C.3 1 noname 0.0628 34 C25 -3.3308 14.3134 14.3822 C.3 1 noname -0.0332 35 C26 -1.5352 13.7837 17.0639 C.3 1 noname 0.0628 36 C27 -3.1759 13.0096 15.2243 C.3 1 noname -0.0332 37 C28 -3.4846 11.7903 11.3138 C.3 1 noname 0.0628 38 C29 -2.7811 9.6729 10.0636 C.3 1 noname -0.0332 39 C30 -3.0132 10.1277 13.2341 C.3 1 noname 0.0628 40 C31 -2.3299 8.6947 11.1877 C.3 1 noname -0.0332 41 O2 -2.1398 15.1207 16.9972 O.3 1 noname -0.3780 42 O3 -3.8324 11.2240 12.6401 O.3 1 noname -0.3780 43 H1 5.5365 16.8435 8.8094 H 1 noname 0.1385 44 H2 7.3375 16.6033 7.3652 H 1 noname 0.1385 45 H3 4.0391 13.6983 7.9938 H 1 noname 0.0639 46 H4 4.4541 16.8261 11.0379 H 1 noname 0.0639 47 H5 9.1897 16.4619 5.8989 H 1 noname 0.0639 48 H6 6.8974 13.0212 7.0644 H 1 noname 0.0639 49 H7 2.1484 12.6684 9.3071 H 1 noname 0.0630 50 H8 2.5590 15.7969 12.3569 H 1 noname 0.0630 51 H9 10.6476 15.0186 4.5055 H 1 noname 0.0626 52 H10 8.3554 11.5779 5.6710 H 1 noname 0.0626 53 H11 9.8583 11.4848 3.9152 H 1 noname 0.0480 54 H12 10.8657 12.9970 3.4030 H 1 noname 0.0480 55 H13 13.0559 10.4157 4.8115 H 1 noname 0.0394 56 H14 11.8143 10.3926 3.5364 H 1 noname 0.0394 57 H15 13.0665 11.6575 3.5364 H 1 noname 0.0394 58 H16 12.3415 13.0265 6.5655 H 1 noname 0.0394 59 H17 13.3674 12.9568 5.1126 H 1 noname 0.0394 60 H18 11.8909 13.9508 5.1126 H 1 noname 0.0394 61 H19 -1.6714 15.6631 13.6437 H 1 noname 0.0496 62 H20 -1.2192 12.0572 15.7923 H 1 noname 0.0496 63 H21 -1.8824 11.6543 9.7529 H 1 noname 0.0496 64 H22 -1.0335 9.1619 12.9316 H 1 noname 0.0496 65 H23 -0.8145 16.2275 15.8983 H 1 noname 0.0583 66 H24 -2.6458 16.6614 15.7485 H 1 noname 0.0583 67 H25 -4.0697 14.9429 14.8779 H 1 noname 0.0284 68 H26 -3.4735 14.0216 13.3417 H 1 noname 0.0284 69 H27 -2.1177 13.2418 17.8090 H 1 noname 0.0583 70 H28 -0.4712 13.9571 17.2245 H 1 noname 0.0583 71 H29 -3.3009 12.1595 14.5537 H 1 noname 0.0284 72 H30 -3.8063 13.1036 16.1085 H 1 noname 0.0284 73 H31 -3.1321 12.7976 11.5359 H 1 noname 0.0583 74 H32 -4.3849 11.6474 10.7163 H 1 noname 0.0583 75 H33 -3.8708 9.6835 10.0413 H 1 noname 0.0284 76 H34 -2.2198 9.4329 9.1606 H 1 noname 0.0284 77 H35 -3.7109 9.2967 13.3379 H 1 noname 0.0583 78 H36 -2.5650 10.5769 14.1203 H 1 noname 0.0583 79 H37 -1.4818 8.1215 10.8130 H 1 noname 0.0284 80 H38 -3.2154 8.1785 11.5584 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 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 27 29 1 32 27 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 31 38 1 41 32 39 1 42 32 40 1 43 33 41 1 44 34 36 1 45 35 41 1 46 37 42 1 47 38 40 1 48 39 42 1 49 3 43 1 50 4 44 1 51 7 45 1 52 8 46 1 53 9 47 1 54 10 48 1 55 11 49 1 56 12 50 1 57 13 51 1 58 14 52 1 59 18 53 1 60 18 54 1 61 24 55 1 62 24 56 1 63 24 57 1 64 25 58 1 65 25 59 1 66 25 60 1 67 29 61 1 68 30 62 1 69 31 63 1 70 32 64 1 71 33 65 1 72 33 66 1 73 34 67 1 74 34 68 1 75 35 69 1 76 35 70 1 77 36 71 1 78 36 72 1 79 37 73 1 80 37 74 1 81 38 75 1 82 38 76 1 83 39 77 1 84 39 78 1 85 40 79 1 86 40 80 1 @SUBSTRUCTURE 1 noname 1