@MOLECULE 72710682 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 6.2400 2.8662 -3.0516 O.3 1 noname -0.3926 2 N1 -2.3771 4.0297 -0.4852 N.3 1 noname -0.3026 3 N2 3.6087 3.8016 -6.6501 N.3 1 noname -0.3062 4 C1 0.4430 1.2141 -2.3464 C.3 1 noname -0.0195 5 C2 -0.9198 1.0705 -1.5019 C.3 1 noname -0.0165 6 C3 -0.5159 2.4034 -2.2224 C.3 1 noname -0.0399 7 C4 1.7557 1.5599 -1.4974 C.3 1 noname -0.0291 8 C5 3.0350 1.8002 -2.4162 C.3 1 noname -0.0209 9 C6 -0.6577 0.9664 0.0819 C.3 1 noname -0.0128 10 C7 0.6689 0.8572 -3.8745 C.3 1 noname -0.0462 11 C8 2.6226 2.6898 -3.6723 C.3 1 noname -0.0200 12 C9 -2.4705 1.1170 -1.8405 C.3 1 noname -0.0446 13 C10 1.9534 0.6056 -0.2840 C.3 1 noname -0.0487 14 C11 1.6441 1.8706 -4.6095 C.3 1 noname -0.0463 15 C12 0.7151 0.4227 0.6025 C.3 1 noname -0.0458 16 C13 4.0529 3.1422 -4.2079 C.3 1 noname 0.0060 17 C14 4.1932 2.6243 -1.7705 C.3 1 noname -0.0204 18 C15 4.9113 3.3732 -2.9167 C.3 1 noname 0.0595 19 C16 -1.2581 2.1517 0.7943 C.2 1 noname -0.0710 20 C17 -3.3060 1.5854 -0.5930 C.3 1 noname -0.0331 21 C18 3.7486 0.4279 -2.7444 C.3 1 noname -0.0587 22 C19 1.7611 3.9767 -3.3851 C.3 1 noname -0.0587 23 C20 -2.5560 2.7119 0.2574 C.3 1 noname 0.0303 24 C21 4.2617 4.2275 -5.3537 C.3 1 noname 0.0120 25 C22 -0.6547 2.7311 1.8680 C.2 1 noname -0.0835 26 C23 3.9167 5.6827 -4.8707 C.3 1 noname -0.0492 27 C24 -3.5513 4.6631 -1.0872 C.3 1 noname -0.0130 28 C25 -1.8295 5.1820 0.2494 C.3 1 noname -0.0130 29 C26 3.7591 4.6790 -7.8193 C.3 1 noname -0.0133 30 C27 4.0536 2.5304 -7.2557 C.3 1 noname -0.0133 31 H1 -0.9898 2.6884 -3.1617 H 1 noname 0.0278 32 H2 -0.2614 3.1943 -1.5307 H 1 noname 0.0278 33 H3 1.6450 2.5280 -0.9757 H 1 noname 0.0314 34 H4 -1.2806 0.1363 0.4460 H 1 noname 0.0355 35 H5 -0.2643 0.8272 -4.4513 H 1 noname 0.0273 36 H6 1.0769 -0.1473 -3.9928 H 1 noname 0.0273 37 H7 -2.8106 0.1325 -2.2031 H 1 noname 0.0273 38 H8 -2.7966 1.8244 -2.6158 H 1 noname 0.0273 39 H9 2.2933 -0.3674 -0.6387 H 1 noname 0.0270 40 H10 2.7822 0.9657 0.3255 H 1 noname 0.0270 41 H11 1.0594 2.5616 -5.2169 H 1 noname 0.0272 42 H12 2.2395 1.2630 -5.2909 H 1 noname 0.0272 43 H13 0.6117 -0.6289 0.8696 H 1 noname 0.0273 44 H14 0.8918 0.9625 1.5328 H 1 noname 0.0273 45 H15 4.4992 2.2276 -4.6225 H 1 noname 0.0351 46 H16 3.7773 3.3472 -1.0686 H 1 noname 0.0299 47 H17 4.8769 1.9934 -1.2024 H 1 noname 0.0299 48 H18 4.9762 4.4308 -2.6545 H 1 noname 0.0604 49 H19 -4.2729 1.9639 -0.9246 H 1 noname 0.0286 50 H20 -3.4126 0.7187 0.0594 H 1 noname 0.0286 51 H21 4.6200 0.6126 -3.3727 H 1 noname 0.0236 52 H22 3.0535 -0.2264 -3.2705 H 1 noname 0.0236 53 H23 4.0644 -0.0485 -1.8163 H 1 noname 0.0236 54 H24 1.5503 4.4896 -4.3235 H 1 noname 0.0236 55 H25 0.8235 3.6877 -2.9103 H 1 noname 0.0236 56 H26 2.3134 4.6433 -2.7228 H 1 noname 0.0236 57 H27 -3.2279 2.8860 1.0976 H 1 noname 0.0514 58 H28 5.3422 4.2904 -5.5083 H 1 noname 0.0468 59 H29 -1.0441 3.5123 2.3278 H 1 noname 0.0538 60 H30 0.2066 2.4226 2.2330 H 1 noname 0.0538 61 H31 6.6873 3.3168 -3.7982 H 1 noname 0.2104 62 H32 4.4353 5.8871 -3.9341 H 1 noname 0.0246 63 H33 2.8411 5.7690 -4.7168 H 1 noname 0.0246 64 H34 4.2344 6.4012 -5.6263 H 1 noname 0.0246 65 H35 -1.7648 6.0411 -0.4184 H 1 noname 0.0394 66 H36 -2.4831 5.4222 1.0880 H 1 noname 0.0394 67 H37 -3.2532 5.5905 -1.5763 H 1 noname 0.0394 68 H38 -0.8353 4.9361 0.6223 H 1 noname 0.0394 69 H39 -4.2846 4.8813 -0.3108 H 1 noname 0.0394 70 H40 -3.9906 3.9893 -1.8228 H 1 noname 0.0394 71 H41 3.5003 2.3542 -8.1781 H 1 noname 0.0394 72 H42 3.8694 1.7122 -6.5595 H 1 noname 0.0394 73 H43 5.1195 2.5866 -7.4764 H 1 noname 0.0394 74 H44 3.2379 4.2419 -8.6710 H 1 noname 0.0394 75 H45 3.3339 5.6575 -7.5963 H 1 noname 0.0394 76 H46 4.8170 4.7883 -8.0578 H 1 noname 0.0394 @BOND 1 18 1 1 2 1 61 1 3 23 2 1 4 2 27 1 5 2 28 1 6 24 3 1 7 3 29 1 8 3 30 1 9 4 5 1 10 4 6 1 11 4 7 1 12 4 10 1 13 5 6 1 14 5 9 1 15 5 12 1 16 6 31 1 17 6 32 1 18 7 8 1 19 7 13 1 20 7 33 1 21 8 11 1 22 8 17 1 23 8 21 1 24 9 15 1 25 9 19 1 26 9 34 1 27 10 14 1 28 10 35 1 29 10 36 1 30 11 14 1 31 11 16 1 32 11 22 1 33 12 20 1 34 12 37 1 35 12 38 1 36 13 15 1 37 13 39 1 38 13 40 1 39 14 41 1 40 14 42 1 41 15 43 1 42 15 44 1 43 16 18 1 44 16 24 1 45 16 45 1 46 17 18 1 47 17 46 1 48 17 47 1 49 18 48 1 50 19 23 1 51 19 25 2 52 20 23 1 53 20 49 1 54 20 50 1 55 21 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 22 56 1 61 23 57 1 62 24 26 1 63 24 58 1 64 25 59 1 65 25 60 1 66 26 62 1 67 26 63 1 68 26 64 1 69 27 67 1 70 27 69 1 71 27 70 1 72 28 65 1 73 28 66 1 74 28 68 1 75 29 74 1 76 29 75 1 77 29 76 1 78 30 71 1 79 30 72 1 80 30 73 1 @SUBSTRUCTURE 1 noname 1