@MOLECULE 50316292 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.5351 -3.1324 1.0838 O.3 1 noname -0.3786 2 C1 2.4040 -2.0468 0.1123 C.3 1 noname 0.0599 3 C2 1.7512 -3.0949 2.3211 C.3 1 noname 0.0599 4 C3 0.9181 -1.6633 -0.1789 C.3 1 noname 0.0281 5 C4 0.3836 -2.3543 2.2163 C.3 1 noname 0.0281 6 N1 0.0354 -2.2328 0.8190 N.3 1 noname -0.0868 7 C5 -1.1335 -2.8019 0.4478 C.2 1 noname 0.0574 8 N2 -1.2113 -4.1599 0.3392 N.2 1 noname -0.2604 9 C6 -2.3240 -2.0682 0.2483 C.2 1 noname -0.0188 10 C7 -2.3770 -4.8506 0.0904 C.2 1 noname 0.0743 11 C8 -3.4947 -2.7647 0.0196 C.2 1 noname 0.1131 12 C9 -2.6227 -0.7158 0.2427 C.2 1 noname 0.0333 13 N3 -3.5173 -4.1163 -0.0532 N.2 1 noname -0.2448 14 C10 -2.3900 -6.2745 0.0140 C.2 1 noname -0.0526 15 N4 -4.4661 -1.8580 -0.0964 N.3 1 noname 0.0477 16 N5 -3.9454 -0.6760 0.0126 N.2 1 noname -0.2884 17 C11 -3.6258 -6.9906 -0.2127 C.2 1 noname -0.0221 18 C12 -1.1563 -7.0087 0.1688 C.2 1 noname -0.0221 19 C13 -5.8524 -2.1965 -0.2318 C.3 1 noname -0.0043 20 C14 -3.6252 -8.4151 -0.2884 C.2 1 noname -0.0575 21 C15 -1.1508 -8.4287 0.0941 C.2 1 noname -0.0575 22 C16 -6.2411 -2.6329 -1.6901 C.3 1 noname -0.0195 23 C17 -6.7754 -1.1580 0.4815 C.3 1 noname -0.0195 24 C18 -2.3861 -9.1094 -0.1348 C.2 1 noname -0.0167 25 C19 -7.5375 -1.9969 -2.2677 C.3 1 noname 0.0004 26 C20 -7.3077 -0.0984 -0.5173 C.3 1 noname 0.0004 27 N6 -2.3822 -10.4473 -0.2081 N.3 1 noname -0.1533 28 N7 -7.8930 -0.6314 -1.7764 N.3 1 noname -0.2988 29 C21 -7.7002 0.3392 -2.8526 C.3 1 noname 0.0234 30 C22 -8.5569 -0.0099 -3.9821 C.2 1 noname -0.0487 31 C23 -8.5466 0.7734 -5.1303 C.2 1 noname -0.0531 32 C24 -9.3828 -1.1255 -3.9092 C.2 1 noname -0.0531 33 C25 -9.3622 0.4410 -6.2057 C.2 1 noname -0.0595 34 C26 -10.1984 -1.4579 -4.9846 C.2 1 noname -0.0595 35 C27 -10.1881 -0.6746 -6.1328 C.2 1 noname -0.0613 36 H1 2.8713 -1.1867 0.5920 H 1 noname 0.0580 37 H2 2.8206 -2.4487 -0.8113 H 1 noname 0.0580 38 H3 1.5269 -4.1410 2.5300 H 1 noname 0.0580 39 H4 2.3673 -2.5209 3.0133 H 1 noname 0.0580 40 H5 0.8229 -0.5839 -0.0606 H 1 noname 0.0459 41 H6 0.6295 -2.1363 -1.1175 H 1 noname 0.0459 42 H7 -0.3838 -2.9904 2.6573 H 1 noname 0.0459 43 H8 0.5192 -1.3344 2.5763 H 1 noname 0.0459 44 H9 -1.9581 0.1358 0.3884 H 1 noname 0.0865 45 H10 -4.5663 -6.4517 -0.3276 H 1 noname 0.0630 46 H11 -0.2170 -6.4842 0.3444 H 1 noname 0.0630 47 H12 -5.9247 -3.1091 0.3599 H 1 noname 0.0528 48 H13 -4.5525 -8.9618 -0.4599 H 1 noname 0.0639 49 H14 -0.2197 -8.9835 0.2097 H 1 noname 0.0639 50 H15 -5.4361 -2.2696 -2.3289 H 1 noname 0.0299 51 H16 -6.4496 -3.7011 -1.6304 H 1 noname 0.0299 52 H17 -7.6469 -1.7092 0.8348 H 1 noname 0.0299 53 H18 -6.1465 -0.6200 1.1907 H 1 noname 0.0299 54 H19 -7.3571 -1.8622 -3.3342 H 1 noname 0.0431 55 H20 -8.3589 -2.6285 -1.9294 H 1 noname 0.0431 56 H21 -8.1386 0.4002 -0.0183 H 1 noname 0.0431 57 H22 -6.4409 0.4781 -0.8405 H 1 noname 0.0431 58 H23 -3.2554 -10.9541 -0.2357 H 1 noname 0.1242 59 H24 -1.5060 -10.9490 -0.2357 H 1 noname 0.1242 60 H25 -8.0517 1.3002 -2.4769 H 1 noname 0.0481 61 H26 -6.6707 0.2310 -3.1938 H 1 noname 0.0481 62 H27 -7.8989 1.6483 -5.1875 H 1 noname 0.0626 63 H28 -9.3909 -1.7397 -3.0088 H 1 noname 0.0626 64 H29 -9.3541 1.0552 -7.1061 H 1 noname 0.0622 65 H30 -10.8461 -2.3327 -4.9274 H 1 noname 0.0622 66 H31 -10.8277 -0.9353 -6.9761 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 21 24 1 28 22 25 1 29 23 26 1 30 24 27 1 31 25 28 1 32 26 28 1 33 28 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 31 33 1 38 32 34 2 39 33 35 2 40 34 35 1 41 2 36 1 42 2 37 1 43 3 38 1 44 3 39 1 45 4 40 1 46 4 41 1 47 5 42 1 48 5 43 1 49 12 44 1 50 17 45 1 51 18 46 1 52 19 47 1 53 20 48 1 54 21 49 1 55 22 50 1 56 22 51 1 57 23 52 1 58 23 53 1 59 25 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 29 60 1 66 29 61 1 67 31 62 1 68 32 63 1 69 33 64 1 70 34 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1