@MOLECULE 50300083 75 79 1 SMALL USER_CHARGES @ATOM 1 O1 1.2073 -1.1941 5.1269 O.2 1 noname -0.2519 2 C1 1.8784 -1.9398 4.3812 C.2 1 noname 0.0511 3 O2 2.5986 -2.9518 4.9100 O.3 1 noname -0.2003 4 N1 1.8830 -1.7347 3.0570 N.3 1 noname -0.0283 5 C2 2.1618 -3.5866 6.1027 C.3 1 noname 0.0549 6 C3 2.6922 -2.6359 2.1710 C.3 1 noname 0.0099 7 C4 1.0790 -0.6071 2.4800 C.3 1 noname 0.0099 8 C5 3.1497 -4.6910 6.4839 C.3 1 noname -0.0409 9 C6 3.0926 -2.0213 0.8043 C.3 1 noname -0.0190 10 C7 0.7018 -0.8004 0.9887 C.3 1 noname -0.0190 11 C8 1.9767 -1.1347 0.1472 C.3 1 noname 0.0498 12 N2 2.5787 0.0241 -0.4369 N.3 1 noname 0.0477 13 N3 2.6243 1.2359 0.0534 N.2 1 noname -0.2883 14 C9 3.1966 0.0011 -1.6240 C.2 1 noname 0.1132 15 C10 3.2562 2.0831 -0.7927 C.2 1 noname 0.0336 16 N4 3.4597 -1.0128 -2.5003 N.2 1 noname -0.2425 17 C11 3.6166 1.2932 -1.8800 C.2 1 noname -0.0164 18 C12 4.1308 -0.7888 -3.6736 C.2 1 noname 0.0746 19 C13 4.3052 1.5331 -3.0813 C.2 1 noname 0.0578 20 N5 4.5044 0.4932 -3.9186 N.2 1 noname -0.2580 21 C14 4.4771 -1.7905 -4.6318 C.2 1 noname -0.0184 22 N6 4.9053 2.6839 -3.4272 N.3 1 noname -0.0849 23 C15 5.2522 -1.4621 -5.8120 C.2 1 noname -0.0118 24 C16 4.0406 -3.1418 -4.4164 C.2 1 noname -0.0118 25 C17 4.2093 3.7256 -4.1398 C.3 1 noname 0.0365 26 C18 6.3326 2.7287 -3.2451 C.3 1 noname 0.0284 27 C19 5.5779 -2.4649 -6.7690 C.2 1 noname -0.0222 28 C20 4.3579 -4.1577 -5.3647 C.2 1 noname -0.0222 29 C21 5.0594 4.3550 -5.3041 C.3 1 noname 0.0625 30 C22 3.7945 4.8246 -3.1596 C.3 1 noname -0.0469 31 C23 7.0217 2.8214 -4.6408 C.3 1 noname 0.0599 32 C24 5.1178 -3.8007 -6.5233 C.2 1 noname -0.0033 33 O3 6.3130 3.6561 -5.6231 O.3 1 noname -0.3783 34 N7 5.4121 -4.7551 -7.4167 N.3 1 noname -0.1343 35 C25 5.5558 -4.4399 -8.7111 C.2 1 noname 0.0382 36 O4 5.8303 -5.3302 -9.5445 O.2 1 noname -0.2747 37 N8 5.4051 -3.1702 -9.1122 N.3 1 noname -0.0587 38 C26 5.5563 -2.8385 -10.4742 C.3 1 noname 0.0011 39 C27 5.3344 -1.3362 -10.6609 C.3 1 noname -0.0521 40 H1 2.2019 -2.8168 6.8733 H 1 noname 0.0570 41 H2 1.2110 -4.0564 5.8506 H 1 noname 0.0570 42 H3 3.6222 -2.8031 2.7144 H 1 noname 0.0437 43 H4 2.0336 -3.4750 1.9469 H 1 noname 0.0437 44 H5 0.1426 -0.6099 3.0378 H 1 noname 0.0437 45 H6 1.7357 0.2619 2.5218 H 1 noname 0.0437 46 H7 3.2136 -4.7624 7.5697 H 1 noname 0.0254 47 H8 2.8064 -5.6420 6.0769 H 1 noname 0.0254 48 H9 4.1330 -4.4553 6.0769 H 1 noname 0.0254 49 H10 3.9231 -1.3487 1.0186 H 1 noname 0.0299 50 H11 3.2365 -2.8686 0.1339 H 1 noname 0.0299 51 H12 0.0568 -1.6780 0.9445 H 1 noname 0.0299 52 H13 0.3355 0.1634 0.6353 H 1 noname 0.0299 53 H14 1.5687 -1.6933 -0.6952 H 1 noname 0.0528 54 H15 3.4327 3.1473 -0.6359 H 1 noname 0.0865 55 H16 5.5966 -0.4422 -5.9831 H 1 noname 0.0630 56 H17 3.4646 -3.3981 -3.5272 H 1 noname 0.0630 57 H18 3.3441 3.2003 -4.5441 H 1 noname 0.0492 58 H19 6.5281 3.6560 -2.7065 H 1 noname 0.0459 59 H20 6.5988 1.7715 -2.7968 H 1 noname 0.0459 60 H21 6.1586 -2.2187 -7.6580 H 1 noname 0.0639 61 H22 4.0269 -5.1843 -5.2074 H 1 noname 0.0639 62 H23 4.4652 4.2627 -6.2132 H 1 noname 0.0582 63 H24 5.3829 5.3380 -4.9619 H 1 noname 0.0582 64 H25 3.9285 4.4696 -2.1377 H 1 noname 0.0247 65 H26 4.4123 5.7079 -3.3213 H 1 noname 0.0247 66 H27 2.7471 5.0793 -3.3213 H 1 noname 0.0247 67 H28 7.9741 3.3292 -4.4881 H 1 noname 0.0580 68 H29 7.0009 1.8193 -5.0689 H 1 noname 0.0580 69 H30 5.5257 -5.7121 -7.1143 H 1 noname 0.1384 70 H31 5.1836 -2.4819 -8.4070 H 1 noname 0.1323 71 H32 6.5968 -3.0604 -10.7115 H 1 noname 0.0430 72 H33 4.7549 -3.3671 -10.9905 H 1 noname 0.0430 73 H34 5.2634 -0.8554 -9.6853 H 1 noname 0.0243 74 H35 6.1713 -0.9115 -11.2153 H 1 noname 0.0243 75 H36 4.4104 -1.1715 -11.2153 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 21 23 2 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 24 28 2 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 2 35 28 32 1 36 29 33 1 37 31 33 1 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 37 38 1 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 7 45 1 50 8 46 1 51 8 47 1 52 8 48 1 53 9 49 1 54 9 50 1 55 10 51 1 56 10 52 1 57 11 53 1 58 15 54 1 59 23 55 1 60 24 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 27 60 1 65 28 61 1 66 29 62 1 67 29 63 1 68 30 64 1 69 30 65 1 70 30 66 1 71 31 67 1 72 31 68 1 73 34 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 39 73 1 78 39 74 1 79 39 75 1 @SUBSTRUCTURE 1 noname 1