@MOLECULE 50349634 75 80 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5595 -9.4245 -6.8788 O.2 1 noname -0.2544 2 C1 0.5976 -9.3193 -7.3400 C.2 1 noname 0.1202 3 N1 1.3724 -8.2883 -6.9765 N.3 1 noname -0.1234 4 N2 1.0630 -10.2375 -8.1977 N.3 1 noname -0.1233 5 C2 0.9070 -7.3700 -6.1187 C.2 1 noname -0.0020 6 C3 0.2881 -11.2686 -8.5612 C.2 1 noname -0.0057 7 C4 -0.5025 -7.0994 -6.1003 C.2 1 noname -0.0215 8 C5 1.8335 -6.7034 -5.2630 C.2 1 noname -0.0215 9 C6 0.7710 -12.2211 -9.4510 C.2 1 noname -0.0199 10 C7 -0.9985 -11.3856 -8.0484 C.2 1 noname -0.0199 11 C8 -0.9898 -6.1237 -5.1844 C.2 1 noname -0.0104 12 C9 1.3291 -5.7282 -4.3507 C.2 1 noname -0.0104 13 C10 -0.0328 -13.2906 -9.8280 C.2 1 noname -0.0103 14 C11 -1.8023 -12.4551 -8.4254 C.2 1 noname -0.0103 15 C12 -0.0807 -5.4321 -4.3018 C.2 1 noname -0.0177 16 C13 -1.3195 -13.4076 -9.3152 C.2 1 noname -0.0112 17 C14 -0.5557 -4.4647 -3.3712 C.2 1 noname 0.0920 18 C15 -2.1232 -14.4771 -9.6922 C.2 1 noname 0.0067 19 N3 0.3015 -3.8264 -2.5110 N.2 1 noname -0.2025 20 N4 -1.8929 -4.1465 -3.3169 N.2 1 noname -0.2210 21 O2 -3.2803 -14.5824 -9.2311 O.2 1 noname -0.2978 22 N5 -1.6578 -15.3954 -10.5500 N.3 1 noname -0.0883 23 C16 -0.1301 -2.9275 -1.5907 C.2 1 noname 0.1324 24 C17 -2.3478 -3.2569 -2.3949 C.2 1 noname 0.1089 25 O3 0.6880 -2.1964 -0.7502 O.3 1 noname -0.2016 26 N6 -1.4716 -2.7139 -1.5632 N.2 1 noname -0.1893 27 N7 -3.6393 -2.8213 -2.2482 N.3 1 noname -0.0525 28 C18 0.0348 -1.1062 -0.0151 C.3 1 noname 0.0705 29 C19 -4.3847 -2.3023 -3.3711 C.3 1 noname 0.0296 30 C20 -4.2006 -2.7060 -0.9149 C.3 1 noname 0.0296 31 C21 -0.6556 -0.0063 -0.9337 C.3 1 noname -0.0103 32 C22 0.9439 -0.5595 1.1356 C.3 1 noname -0.0103 33 C23 -5.2262 -1.0140 -3.0334 C.3 1 noname 0.0600 34 C24 -4.5112 -1.2052 -0.6118 C.3 1 noname 0.0600 35 C25 -0.9044 1.3458 -0.1963 C.3 1 noname 0.0121 36 C26 0.5504 0.8912 1.5899 C.3 1 noname 0.0121 37 O4 -4.9817 -0.3892 -1.7285 O.3 1 noname -0.3786 38 N8 0.4014 1.7443 0.3830 N.3 1 noname -0.3002 39 C27 -1.8226 1.2524 1.0444 C.3 1 noname -0.0359 40 C28 -0.8519 1.0251 2.2299 C.3 1 noname -0.0359 41 C29 0.3487 3.1496 0.7829 C.3 1 noname -0.0127 42 H1 2.3073 -8.2032 -7.3491 H 1 noname 0.1385 43 H2 1.9979 -10.1525 -8.5703 H 1 noname 0.1385 44 H3 -1.1875 -7.6231 -6.7670 H 1 noname 0.0639 45 H4 2.8982 -6.9332 -5.3052 H 1 noname 0.0639 46 H5 1.7799 -12.1293 -9.8531 H 1 noname 0.0639 47 H6 -1.3771 -10.6387 -7.3506 H 1 noname 0.0639 48 H7 -2.0576 -5.9065 -5.1589 H 1 noname 0.0630 49 H8 2.0224 -5.2081 -3.6896 H 1 noname 0.0630 50 H9 0.3458 -14.0375 -10.5257 H 1 noname 0.0631 51 H10 -2.8112 -12.5469 -8.0233 H 1 noname 0.0631 52 H11 -2.2625 -16.1369 -10.8733 H 1 noname 0.1274 53 H12 -0.7022 -15.3459 -10.8733 H 1 noname 0.1274 54 H13 -0.7915 -1.6336 0.4614 H 1 noname 0.0610 55 H14 -3.6178 -2.0135 -4.0898 H 1 noname 0.0459 56 H15 -5.0882 -3.0983 -3.6151 H 1 noname 0.0459 57 H16 -5.1465 -3.2464 -0.9490 H 1 noname 0.0459 58 H17 -3.4113 -3.0311 -0.2371 H 1 noname 0.0459 59 H18 0.0558 0.2199 -1.7280 H 1 noname 0.0309 60 H19 -1.6449 -0.3911 -1.1814 H 1 noname 0.0309 61 H20 0.7612 -1.2052 1.9946 H 1 noname 0.0309 62 H21 1.9465 -0.4829 0.7149 H 1 noname 0.0309 63 H22 -4.9242 -0.2480 -3.7476 H 1 noname 0.0580 64 H23 -6.2687 -1.3276 -2.9788 H 1 noname 0.0580 65 H24 -5.3480 -1.1967 0.0866 H 1 noname 0.0580 66 H25 -3.5642 -0.7427 -0.3334 H 1 noname 0.0580 67 H26 -1.3286 2.0439 -0.9180 H 1 noname 0.0468 68 H27 1.3333 1.2048 2.2805 H 1 noname 0.0468 69 H28 -2.2963 2.2244 1.1822 H 1 noname 0.0283 70 H29 -2.4357 0.3575 0.9384 H 1 noname 0.0283 71 H30 -1.1014 0.0655 2.6826 H 1 noname 0.0283 72 H31 -0.8530 1.9306 2.8367 H 1 noname 0.0283 73 H32 0.3461 3.2179 1.8708 H 1 noname 0.0394 74 H33 1.2196 3.6726 0.3881 H 1 noname 0.0394 75 H34 -0.5591 3.6059 0.3881 H 1 noname 0.0394 @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 2 23 18 22 1 24 19 23 1 25 20 24 2 26 23 25 1 27 23 26 2 28 24 27 1 29 24 26 1 30 25 28 1 31 27 29 1 32 27 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 36 1 39 33 37 1 40 34 37 1 41 35 38 1 42 35 39 1 43 36 40 1 44 36 38 1 45 38 41 1 46 39 40 1 47 3 42 1 48 4 43 1 49 7 44 1 50 8 45 1 51 9 46 1 52 10 47 1 53 11 48 1 54 12 49 1 55 13 50 1 56 14 51 1 57 22 52 1 58 22 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 36 68 1 74 39 69 1 75 39 70 1 76 40 71 1 77 40 72 1 78 41 73 1 79 41 74 1 80 41 75 1 @SUBSTRUCTURE 1 noname 1