@MOLECULE 178412 81 86 1 SMALL USER_CHARGES @ATOM 1 O1 5.4678 1.6374 -3.5800 O.2 1 noname -0.2882 2 C1 5.6694 2.4307 -4.5247 C.2 1 noname 0.0389 3 N1 6.9897 2.7336 -5.0778 N.3 1 noname -0.0590 4 C2 4.6022 3.1815 -5.2240 C.2 1 noname 0.0420 5 C3 7.3894 1.7783 -6.1336 C.3 1 noname 0.0355 6 C4 7.7901 3.8137 -4.6524 C.3 1 noname 0.0297 7 C5 4.4235 2.8288 -6.5970 C.2 1 noname 0.1076 8 C6 3.7574 4.2068 -4.6323 C.2 1 noname 0.0738 9 C7 6.5688 1.9335 -7.4361 C.3 1 noname 0.0843 10 C8 7.4684 5.0497 -5.4948 C.3 1 noname 0.0595 11 O2 5.1357 1.8285 -7.2785 O.3 1 noname -0.2253 12 N2 3.4081 3.4222 -7.2872 N.2 1 noname -0.2069 13 N3 2.8020 4.7064 -5.4616 N.2 1 noname -0.2356 14 C9 3.7535 4.7289 -3.2637 C.2 1 noname -0.0274 15 C10 7.0454 0.9060 -8.4646 C.3 1 noname -0.0342 16 C11 6.8288 3.3607 -7.9223 C.3 1 noname -0.0342 17 O3 8.2745 6.1374 -5.0664 O.3 1 noname -0.3832 18 C12 2.5637 4.3550 -6.7519 C.2 1 noname 0.1040 19 C13 2.7487 5.6716 -2.7796 C.2 1 noname -0.0200 20 C14 4.7428 4.2465 -2.3660 C.2 1 noname -0.0200 21 C15 7.9758 7.2845 -5.8482 C.3 1 noname 0.0356 22 N4 1.5033 4.9293 -7.4288 N.3 1 noname -0.0527 23 C16 2.7498 6.0905 -1.4138 C.2 1 noname -0.0248 24 C17 4.7506 4.6572 -1.0219 C.2 1 noname -0.0248 25 C18 1.6828 5.2417 -8.8439 C.3 1 noname 0.0325 26 C19 0.2626 5.2553 -6.6975 C.3 1 noname 0.0325 27 C20 3.7708 5.5979 -0.5481 C.2 1 noname -0.0064 28 C21 0.6959 6.3656 -9.3399 C.3 1 noname 0.0713 29 C22 -0.5818 6.3770 -7.4155 C.3 1 noname 0.0713 30 N5 3.8680 6.0554 0.7477 N.3 1 noname -0.1241 31 O4 0.3106 7.1935 -8.2128 O.3 1 noname -0.3721 32 C23 -0.6639 5.7936 -9.7814 C.3 1 noname -0.0229 33 C24 -1.5219 5.8121 -8.4974 C.3 1 noname -0.0229 34 C25 5.1617 6.3553 1.2991 C.2 1 noname 0.1208 35 O5 6.0973 6.5438 0.4919 O.2 1 noname -0.2543 36 N6 5.4679 6.4557 2.6851 N.3 1 noname -0.1208 37 C26 6.7458 6.4981 3.1805 C.2 1 noname -0.0017 38 C27 6.8491 6.9201 4.5336 C.2 1 noname 0.0301 39 C28 7.9532 6.1544 2.4657 C.2 1 noname -0.0058 40 N7 8.0989 6.9958 5.1008 N.2 1 noname -0.2191 41 C29 9.2375 6.2355 3.0738 C.2 1 noname 0.0114 42 C30 9.2600 6.6761 4.4284 C.2 1 noname 0.0576 43 O6 10.4440 6.7831 5.0680 O.3 1 noname -0.2451 44 C31 10.9684 8.0890 4.8779 C.3 1 noname 0.0440 45 H1 8.4197 2.0377 -6.3768 H 1 noname 0.0465 46 H2 7.1563 0.7933 -5.7291 H 1 noname 0.0465 47 H3 7.4836 4.0131 -3.6256 H 1 noname 0.0459 48 H4 8.8161 3.5142 -4.8664 H 1 noname 0.0459 49 H5 7.7743 4.8477 -6.5213 H 1 noname 0.0579 50 H6 6.4417 5.3465 -5.2804 H 1 noname 0.0579 51 H7 7.4493 0.0353 -7.9481 H 1 noname 0.0260 52 H8 6.2059 0.6008 -9.0893 H 1 noname 0.0260 53 H9 7.8206 1.3498 -9.0893 H 1 noname 0.0260 54 H10 6.9491 4.0209 -7.0634 H 1 noname 0.0260 55 H11 7.7369 3.3795 -8.5250 H 1 noname 0.0260 56 H12 5.9858 3.6985 -8.5250 H 1 noname 0.0260 57 H13 1.9854 6.0689 -3.4486 H 1 noname 0.0630 58 H14 5.5069 3.5512 -2.7135 H 1 noname 0.0630 59 H15 7.7569 8.1256 -5.1904 H 1 noname 0.0529 60 H16 8.8320 7.5285 -6.4772 H 1 noname 0.0529 61 H17 7.1094 7.0801 -6.4772 H 1 noname 0.0529 62 H18 1.9865 6.7728 -1.0396 H 1 noname 0.0639 63 H19 5.5092 4.2501 -0.3534 H 1 noname 0.0639 64 H20 2.6952 5.6395 -8.9137 H 1 noname 0.0462 65 H21 1.4216 4.3214 -9.3662 H 1 noname 0.0462 66 H22 -0.3268 4.3387 -6.7226 H 1 noname 0.0462 67 H23 0.5979 5.6616 -5.7433 H 1 noname 0.0462 68 H24 1.1966 6.9387 -10.1203 H 1 noname 0.0616 69 H25 -1.1064 6.9500 -6.6509 H 1 noname 0.0616 70 H26 3.0158 6.1678 1.2780 H 1 noname 0.1385 71 H27 -1.1061 6.4941 -10.4900 H 1 noname 0.0294 72 H28 -0.5110 4.7530 -10.0672 H 1 noname 0.0294 73 H29 -1.7514 4.7798 -8.2335 H 1 noname 0.0294 74 H30 -2.3293 6.5294 -8.6448 H 1 noname 0.0294 75 H31 4.7240 6.5001 3.3669 H 1 noname 0.1385 76 H32 5.9768 7.1838 5.1317 H 1 noname 0.0857 77 H33 7.8928 5.8218 1.4295 H 1 noname 0.0641 78 H34 10.1486 5.9758 2.5347 H 1 noname 0.0667 79 H35 11.1538 8.5508 5.8477 H 1 noname 0.0535 80 H36 11.9028 8.0276 4.3201 H 1 noname 0.0535 81 H37 10.2510 8.6909 4.3201 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 10 17 1 18 12 18 2 19 13 18 1 20 14 19 2 21 14 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 2 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 29 31 1 37 30 34 1 38 32 33 1 39 34 35 2 40 34 36 1 41 36 37 1 42 37 38 2 43 37 39 1 44 38 40 1 45 39 41 2 46 40 42 2 47 41 42 1 48 42 43 1 49 43 44 1 50 5 45 1 51 5 46 1 52 6 47 1 53 6 48 1 54 10 49 1 55 10 50 1 56 15 51 1 57 15 52 1 58 15 53 1 59 16 54 1 60 16 55 1 61 16 56 1 62 19 57 1 63 20 58 1 64 21 59 1 65 21 60 1 66 21 61 1 67 23 62 1 68 24 63 1 69 25 64 1 70 25 65 1 71 26 66 1 72 26 67 1 73 28 68 1 74 29 69 1 75 30 70 1 76 32 71 1 77 32 72 1 78 33 73 1 79 33 74 1 80 36 75 1 81 38 76 1 82 39 77 1 83 41 78 1 84 44 79 1 85 44 80 1 86 44 81 1 @SUBSTRUCTURE 1 noname 1