@MOLECULE 118796519 81 81 1 SMALL USER_CHARGES @ATOM 1 N1 -2.0438 -1.1883 -0.1842 N.3 1 noname 0.0000 2 N2 4.3777 2.0097 -0.2334 N.3 1 noname 0.0000 3 C1 -0.5995 -1.4932 0.2331 C.3 1 noname 0.0000 4 C2 3.0899 1.9244 -1.0544 C.3 1 noname 0.0000 5 C3 0.2615 -0.2620 0.4415 C.2 1 noname 0.0000 6 C4 1.8773 1.4367 -0.3058 C.2 1 noname 0.0000 7 C5 1.2855 0.1526 -0.4734 C.2 1 noname 0.0000 8 C6 0.4525 1.8900 1.6486 C.2 1 noname 0.0000 9 C7 -0.0311 0.5654 1.5462 C.2 1 noname 0.0000 10 C8 1.3848 2.3137 0.6911 C.2 1 noname 0.0000 11 C9 -0.0645 2.8117 2.7031 C.3 1 noname 0.0000 12 C10 -1.1379 3.7735 2.1167 C.3 1 noname 0.0000 13 C11 -2.7247 -2.4943 -0.4774 C.3 1 noname 0.0000 14 C12 -2.1206 -0.4772 -1.4942 C.3 1 noname 0.0000 15 C13 -2.8303 -0.4517 0.8776 C.3 1 noname 0.0000 16 C14 5.5666 2.2978 -1.0600 C.3 1 noname 0.0000 17 C15 4.7539 0.7819 0.5044 C.3 1 noname 0.0000 18 C16 4.4552 3.0843 0.7716 C.3 1 noname 0.0000 19 C17 -1.6590 4.7573 3.1847 C.3 1 noname 0.0000 20 C18 -2.7203 5.7232 2.6470 C.3 1 noname 0.0000 21 C19 1.7184 -0.7481 -1.5778 C.3 1 noname 0.0000 22 C20 -3.1561 6.6390 3.7837 C.3 1 noname 0.0000 23 C21 -4.2075 7.5779 3.2059 C.3 1 noname 0.0000 24 C22 -4.6737 8.5154 4.3139 C.3 1 noname 0.0000 25 C23 -5.7290 9.4629 3.7471 C.3 1 noname 0.0000 26 C24 -6.1976 10.4038 4.8571 C.3 1 noname 0.0000 27 C25 -7.2556 11.3578 4.2996 C.3 1 noname 0.0000 28 C26 -7.7282 12.3021 5.4070 C.3 1 noname 0.0000 29 C27 -8.7865 13.2560 4.8484 C.3 1 noname 0.0000 30 H1 -0.5506 -2.0648 1.1707 H 1 noname 0.0000 31 H2 -0.1466 -2.1994 -0.4803 H 1 noname 0.0000 32 H3 2.8101 2.8660 -1.5429 H 1 noname 0.0000 33 H4 3.2803 1.2718 -1.9059 H 1 noname 0.0000 34 H5 -0.6559 0.2208 2.2817 H 1 noname 0.0000 35 H6 1.7200 3.2827 0.7359 H 1 noname 0.0000 36 H7 -0.5069 2.2753 3.5567 H 1 noname 0.0000 37 H8 0.7616 3.3950 3.1151 H 1 noname 0.0000 38 H9 -1.9819 3.1955 1.7269 H 1 noname 0.0000 39 H10 -0.7135 4.3501 1.2885 H 1 noname 0.0000 40 H11 -3.8087 -2.4477 -0.6350 H 1 noname 0.0000 41 H12 -3.9185 -0.4487 0.7474 H 1 noname 0.0000 42 H13 -2.6522 -0.9204 1.8442 H 1 noname 0.0000 43 H14 -2.5386 0.5931 0.9964 H 1 noname 0.0000 44 H15 -3.1644 -0.2854 -1.7428 H 1 noname 0.0000 45 H16 -1.6700 -1.0957 -2.2703 H 1 noname 0.0000 46 H17 -1.5836 0.4689 -1.4260 H 1 noname 0.0000 47 H18 -2.5035 -3.2059 0.3180 H 1 noname 0.0000 48 H19 -2.2591 -2.9065 -1.3725 H 1 noname 0.0000 49 H20 5.4164 3.0347 1.2832 H 1 noname 0.0000 50 H21 3.6508 2.9621 1.4970 H 1 noname 0.0000 51 H22 4.3557 4.0511 0.2782 H 1 noname 0.0000 52 H23 5.6810 0.9559 1.0506 H 1 noname 0.0000 53 H24 3.9616 0.5228 1.2067 H 1 noname 0.0000 54 H25 4.8961 -0.0368 -0.2011 H 1 noname 0.0000 55 H26 6.4493 2.3464 -0.4223 H 1 noname 0.0000 56 H27 5.4328 3.2526 -1.5686 H 1 noname 0.0000 57 H28 5.6955 1.5073 -1.7992 H 1 noname 0.0000 58 H29 -2.0697 4.1974 4.0249 H 1 noname 0.0000 59 H30 -0.8312 5.3441 3.5828 H 1 noname 0.0000 60 H31 -3.5790 5.1561 2.2877 H 1 noname 0.0000 61 H32 -2.3407 6.3115 1.8115 H 1 noname 0.0000 62 H33 1.5427 -0.2586 -2.5357 H 1 noname 0.0000 63 H34 1.1487 -1.6763 -1.5341 H 1 noname 0.0000 64 H35 2.7806 -0.9684 -1.4718 H 1 noname 0.0000 65 H36 -3.6002 6.0427 4.5808 H 1 noname 0.0000 66 H37 -2.3257 7.2179 4.1879 H 1 noname 0.0000 67 H38 -5.0542 6.9956 2.8425 H 1 noname 0.0000 68 H39 -3.8065 8.1732 2.3856 H 1 noname 0.0000 69 H40 -5.1080 7.9313 5.1253 H 1 noname 0.0000 70 H41 -3.8463 9.1019 4.7133 H 1 noname 0.0000 71 H42 -6.5765 8.8845 3.3792 H 1 noname 0.0000 72 H43 -5.3311 10.0534 2.9219 H 1 noname 0.0000 73 H44 -6.6275 9.8199 5.6709 H 1 noname 0.0000 74 H45 -5.3681 10.9872 5.2566 H 1 noname 0.0000 75 H46 -8.1030 10.7826 3.9264 H 1 noname 0.0000 76 H47 -6.8575 11.9482 3.4743 H 1 noname 0.0000 77 H48 -8.1578 11.7199 6.2221 H 1 noname 0.0000 78 H49 -6.8808 12.8775 5.7796 H 1 noname 0.0000 79 H50 -9.1226 13.9283 5.6378 H 1 noname 0.0000 80 H51 -9.6340 12.6805 4.4760 H 1 noname 0.0000 81 H52 -8.3567 13.8385 4.0335 H 1 noname 0.0000 @BOND 1 1 3 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 4 1 6 2 16 1 7 2 17 1 8 2 18 1 9 3 5 1 10 3 30 1 11 3 31 1 12 4 6 1 13 4 32 1 14 4 33 1 15 5 7 2 16 5 9 1 17 6 7 1 18 6 10 2 19 7 21 1 20 8 9 2 21 8 10 1 22 8 11 1 23 9 34 1 24 10 35 1 25 11 12 1 26 11 36 1 27 11 37 1 28 12 19 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 47 1 33 13 48 1 34 14 44 1 35 14 45 1 36 14 46 1 37 15 41 1 38 15 42 1 39 15 43 1 40 16 55 1 41 16 56 1 42 16 57 1 43 17 52 1 44 17 53 1 45 17 54 1 46 18 49 1 47 18 50 1 48 18 51 1 49 19 20 1 50 19 58 1 51 19 59 1 52 20 22 1 53 20 60 1 54 20 61 1 55 21 62 1 56 21 63 1 57 21 64 1 58 22 23 1 59 22 65 1 60 22 66 1 61 23 24 1 62 23 67 1 63 23 68 1 64 24 25 1 65 24 69 1 66 24 70 1 67 25 26 1 68 25 71 1 69 25 72 1 70 26 27 1 71 26 73 1 72 26 74 1 73 27 28 1 74 27 75 1 75 27 76 1 76 28 29 1 77 28 77 1 78 28 78 1 79 29 79 1 80 29 80 1 81 29 81 1 @SUBSTRUCTURE 1 noname 1