@MOLECULE 50305661 71 76 1 SMALL USER_CHARGES @ATOM 1 O1 0.7469 -1.8549 -1.3018 O.3 1 noname -0.3786 2 C1 2.0189 -2.0261 -0.6027 C.3 1 noname 0.0599 3 C2 -0.3535 -1.1911 -0.6011 C.3 1 noname 0.0599 4 C3 1.8391 -2.6539 0.8198 C.3 1 noname 0.0282 5 C4 -0.4038 -1.4515 0.9375 C.3 1 noname 0.0282 6 N1 0.4627 -2.5673 1.2642 N.3 1 noname -0.0797 7 C5 -0.1283 -3.6062 1.8907 C.2 1 noname 0.0740 8 N2 -0.9335 -4.4403 1.1679 N.2 1 noname -0.2571 9 C6 -0.0589 -3.8095 3.2881 C.2 1 noname 0.0082 10 C7 -1.7149 -5.4281 1.7130 C.2 1 noname 0.0676 11 N3 0.6617 -3.2281 4.2566 N.2 1 noname -0.2221 12 C8 -0.8877 -4.7601 3.8594 C.2 1 noname 0.1232 13 N4 -1.6839 -5.5513 3.0758 N.2 1 noname -0.2458 14 C9 -2.5518 -6.2517 0.8916 C.2 1 noname -0.0152 15 C10 0.2817 -3.7976 5.4204 C.2 1 noname -0.0434 16 N5 -0.6528 -4.7467 5.1808 N.3 1 noname 0.0161 17 C11 -3.3643 -7.2925 1.4867 C.2 1 noname -0.0091 18 C12 -2.6074 -6.0413 -0.5347 C.2 1 noname -0.0200 19 C13 -1.1712 -5.6546 6.1509 C.3 1 noname -0.0396 20 C14 -4.2120 -8.1024 0.6718 C.2 1 noname -0.0304 21 C15 -3.4528 -6.8472 -1.3585 C.2 1 noname -0.0452 22 C16 -0.3367 -6.9795 6.1820 C.3 1 noname -0.0227 23 C17 -4.2410 -7.8651 -0.7367 C.2 1 noname -0.0315 24 C18 -5.0334 -9.1528 1.2664 C.3 1 noname 0.0683 25 C19 -0.7097 -7.8977 7.3933 C.3 1 noname -0.0360 26 C20 -0.2362 -7.6832 4.7847 C.3 1 noname -0.0360 27 O2 -4.1961 -10.0958 1.9192 O.3 1 noname -0.3915 28 C21 -0.7604 -9.4243 7.0957 C.3 1 noname -0.0011 29 C22 -1.2492 -8.8395 4.6128 C.3 1 noname -0.0011 30 N6 -1.2072 -9.8293 5.7213 N.3 1 noname -0.2990 31 C23 -2.4946 -10.5164 5.8101 C.3 1 noname 0.0234 32 C24 -2.3553 -11.7050 6.6465 C.2 1 noname -0.0487 33 C25 -3.4539 -12.5243 6.8784 C.2 1 noname -0.0531 34 C26 -1.1240 -12.0171 7.2109 C.2 1 noname -0.0531 35 C27 -3.3212 -13.6559 7.6748 C.2 1 noname -0.0595 36 C28 -0.9913 -13.1487 8.0073 C.2 1 noname -0.0595 37 C29 -2.0899 -13.9681 8.2392 C.2 1 noname -0.0613 38 H1 2.5757 -2.7423 -1.2069 H 1 noname 0.0580 39 H2 2.4012 -1.0145 -0.4663 H 1 noname 0.0580 40 H3 -0.1564 -0.1275 -0.7356 H 1 noname 0.0580 41 H4 -1.2524 -1.6369 -1.0269 H 1 noname 0.0580 42 H5 2.0424 -3.7218 0.7397 H 1 noname 0.0459 43 H6 2.4018 -2.0434 1.5260 H 1 noname 0.0459 44 H7 0.0307 -0.5878 1.4409 H 1 noname 0.0459 45 H8 -1.4114 -1.7806 1.1918 H 1 noname 0.0459 46 H9 0.6703 -3.5316 6.4034 H 1 noname 0.1016 47 H10 -3.3374 -7.4685 2.5620 H 1 noname 0.0634 48 H11 -2.0017 -5.2618 -0.9967 H 1 noname 0.0630 49 H12 -1.0361 -5.1470 7.1060 H 1 noname 0.0476 50 H13 -2.1743 -5.8945 5.7984 H 1 noname 0.0476 51 H14 -3.4955 -6.6891 -2.4361 H 1 noname 0.0622 52 H15 0.6977 -6.7019 6.3846 H 1 noname 0.0320 53 H16 -4.8878 -8.4831 -1.3594 H 1 noname 0.0626 54 H17 -5.6372 -8.6886 2.0462 H 1 noname 0.0614 55 H18 -5.5166 -9.6873 0.4486 H 1 noname 0.0614 56 H19 0.0982 -7.7721 8.1142 H 1 noname 0.0283 57 H20 -1.7293 -7.6236 7.6641 H 1 noname 0.0283 58 H21 -0.5153 -6.9331 4.0447 H 1 noname 0.0283 59 H22 0.7499 -8.1459 4.7466 H 1 noname 0.0283 60 H23 -4.2837 -9.9972 2.8701 H 1 noname 0.2105 61 H24 0.2689 -9.7767 7.1622 H 1 noname 0.0430 62 H25 -1.5207 -9.8339 7.7608 H 1 noname 0.0430 63 H26 -2.2432 -8.3950 4.6643 H 1 noname 0.0430 64 H27 -0.9450 -9.3926 3.7243 H 1 noname 0.0430 65 H28 -3.1756 -9.8436 6.3313 H 1 noname 0.0481 66 H29 -2.7355 -10.8654 4.8060 H 1 noname 0.0481 67 H30 -4.4194 -12.2795 6.4358 H 1 noname 0.0626 68 H31 -0.2625 -11.3746 7.0291 H 1 noname 0.0626 69 H32 -4.1827 -14.2984 7.8566 H 1 noname 0.0622 70 H33 -0.0258 -13.3935 8.4499 H 1 noname 0.0622 71 H34 -1.9859 -14.8554 8.8636 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 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 23 1 28 22 25 1 29 22 26 1 30 24 27 1 31 25 28 1 32 26 29 1 33 28 30 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 2 38 32 34 1 39 33 35 1 40 34 36 2 41 35 37 2 42 36 37 1 43 2 38 1 44 2 39 1 45 3 40 1 46 3 41 1 47 4 42 1 48 4 43 1 49 5 44 1 50 5 45 1 51 15 46 1 52 17 47 1 53 18 48 1 54 19 49 1 55 19 50 1 56 21 51 1 57 22 52 1 58 23 53 1 59 24 54 1 60 24 55 1 61 25 56 1 62 25 57 1 63 26 58 1 64 26 59 1 65 27 60 1 66 28 61 1 67 28 62 1 68 29 63 1 69 29 64 1 70 31 65 1 71 31 66 1 72 33 67 1 73 34 68 1 74 35 69 1 75 36 70 1 76 37 71 1 @SUBSTRUCTURE 1 noname 1