@MOLECULE 50326053 73 81 1 SMALL USER_CHARGES @ATOM 1 O1 -5.7299 -3.4328 -5.1006 O.2 1 noname -0.2945 2 C1 -5.7915 -3.6952 -3.8800 C.2 1 noname 0.0212 3 N1 -6.3978 -4.8888 -3.2508 N.3 1 noname -0.0736 4 C2 -5.2801 -2.8879 -2.7764 C.2 1 noname 0.0243 5 C3 -6.2653 -4.7847 -1.7876 C.3 1 noname 0.0296 6 C4 -4.5677 -1.6701 -2.7718 C.2 1 noname 0.0128 7 C5 -5.5795 -3.5104 -1.5575 C.2 1 noname 0.0168 8 C6 -4.1742 -1.0798 -1.5576 C.2 1 noname -0.0482 9 C7 -4.0694 -0.8466 -3.7763 C.2 1 noname -0.0124 10 C8 -5.1185 -2.9592 -0.3570 C.2 1 noname 0.0020 11 N2 -3.5438 0.1006 -1.7850 N.3 1 noname -0.0266 12 C9 -4.4035 -1.7578 -0.3245 C.2 1 noname -0.0516 13 C10 -3.4799 0.2763 -3.1306 C.2 1 noname -0.0674 14 C11 -4.0318 -1.0411 -5.1836 C.2 1 noname -0.0324 15 C12 -5.1407 -3.4232 0.9456 C.2 1 noname -0.0158 16 C13 -2.9946 0.9284 -0.7519 C.3 1 noname 0.1322 17 N3 -3.9043 -1.5187 0.9203 N.3 1 noname -0.0332 18 C14 -2.8923 1.3235 -3.9100 C.2 1 noname -0.0386 19 C15 -3.3932 -0.0212 -5.9485 C.2 1 noname -0.0517 20 C16 -4.4298 -2.4837 1.7330 C.2 1 noname -0.0701 21 C17 -5.6515 -4.6354 1.4762 C.2 1 noname -0.0347 22 O2 -2.1703 0.1007 0.1074 O.3 1 noname -0.3328 23 C18 -4.0709 1.7710 -0.0021 C.3 1 noname 0.0095 24 C19 -2.8224 -0.5717 1.2453 C.3 1 noname 0.1662 25 C20 -2.8521 1.1467 -5.3280 C.2 1 noname -0.0474 26 C21 -4.2350 -2.7203 3.1273 C.2 1 noname -0.0371 27 C22 -5.4468 -4.8682 2.8755 C.2 1 noname -0.0502 28 C23 -4.1550 1.6477 1.5407 C.3 1 noname 0.0519 29 C24 -3.2706 0.5662 2.2238 C.3 1 noname 0.1192 30 C25 -1.5747 -1.2664 1.8597 C.3 1 noname -0.0155 31 C26 -4.7470 -3.9275 3.6888 C.2 1 noname -0.0489 32 N4 -5.5737 1.5230 1.8891 N.3 1 noname -0.0659 33 O3 -3.9051 0.1538 3.4346 O.3 1 noname -0.3748 34 C27 -6.1504 2.4327 2.6863 C.2 1 noname 0.0151 35 C28 -6.3313 0.4458 1.3852 C.3 1 noname -0.0050 36 C29 -4.2463 1.2978 4.2035 C.3 1 noname 0.0363 37 O4 -5.4787 3.3876 3.1330 O.2 1 noname -0.2949 38 C30 -7.4954 2.3145 3.0165 C.2 1 noname -0.0115 39 C31 -8.0935 3.2581 3.8435 C.2 1 noname -0.0181 40 C32 -8.2422 1.2526 2.5198 C.2 1 noname -0.0181 41 C33 -9.4385 3.1399 4.1737 C.2 1 noname -0.0465 42 C34 -9.5873 1.1343 2.8501 C.2 1 noname -0.0465 43 C35 -10.1854 2.0780 3.6770 C.2 1 noname -0.0445 44 H1 -6.8341 -5.6552 -3.7432 H 1 noname 0.1317 45 H2 -7.2676 -4.7007 -1.3676 H 1 noname 0.0483 46 H3 -5.6003 -5.5821 -1.4558 H 1 noname 0.0483 47 H4 -4.4686 -1.9238 -5.6506 H 1 noname 0.0629 48 H5 -2.3115 1.6214 -1.2429 H 1 noname 0.0824 49 H6 -2.4906 2.2218 -3.4412 H 1 noname 0.0642 50 H7 -3.3170 -0.1368 -7.0297 H 1 noname 0.0622 51 H8 -6.1743 -5.3509 0.8415 H 1 noname 0.0629 52 H9 -3.7923 2.8092 -0.1827 H 1 noname 0.0327 53 H10 -5.0272 1.3926 -0.3632 H 1 noname 0.0327 54 H11 -2.3990 1.9191 -5.9495 H 1 noname 0.0623 55 H12 -3.7077 -1.9963 3.7484 H 1 noname 0.0642 56 H13 -5.8316 -5.7807 3.3310 H 1 noname 0.0622 57 H14 -3.7714 2.5703 1.9764 H 1 noname 0.0502 58 H15 -2.3390 0.9739 2.6162 H 1 noname 0.0668 59 H16 -1.6379 -1.2312 2.9473 H 1 noname 0.0278 60 H17 -1.5386 -2.3052 1.5313 H 1 noname 0.0278 61 H18 -0.6727 -0.7500 1.5313 H 1 noname 0.0278 62 H19 -4.6023 -4.1331 4.7494 H 1 noname 0.0623 63 H20 -6.7378 -0.1321 2.2152 H 1 noname 0.0399 64 H21 -7.1489 0.8305 0.7755 H 1 noname 0.0399 65 H22 -5.6930 -0.1935 0.7755 H 1 noname 0.0399 66 H23 -4.1745 1.0572 5.2642 H 1 noname 0.0529 67 H24 -3.5602 2.1115 3.9683 H 1 noname 0.0529 68 H25 -5.2659 1.6028 3.9683 H 1 noname 0.0529 69 H26 -7.5079 4.0908 4.2330 H 1 noname 0.0630 70 H27 -7.7732 0.5126 1.8713 H 1 noname 0.0630 71 H28 -9.9076 3.8798 4.8222 H 1 noname 0.0622 72 H29 -10.1729 0.3017 2.4606 H 1 noname 0.0622 73 H30 -11.2401 1.9853 3.9360 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 7 1 8 6 8 1 9 6 9 1 10 7 10 2 11 8 11 1 12 8 12 2 13 9 13 2 14 9 14 1 15 10 15 1 16 10 12 1 17 16 11 1 18 11 13 1 19 12 17 1 20 13 18 1 21 14 19 2 22 15 20 2 23 15 21 1 24 16 22 1 25 16 23 1 26 24 17 1 27 17 20 1 28 18 25 2 29 19 25 1 30 20 26 1 31 21 27 2 32 22 24 1 33 28 23 1 34 29 24 1 35 24 30 1 36 26 31 2 37 27 31 1 38 28 32 1 39 28 29 1 40 29 33 1 41 32 34 1 42 32 35 1 43 33 36 1 44 34 37 2 45 34 38 1 46 38 39 2 47 38 40 1 48 39 41 1 49 40 42 2 50 41 43 2 51 42 43 1 52 3 44 1 53 5 45 1 54 5 46 1 55 14 47 1 56 16 48 1 57 18 49 1 58 19 50 1 59 21 51 1 60 23 52 1 61 23 53 1 62 25 54 1 63 26 55 1 64 27 56 1 65 28 57 1 66 29 58 1 67 30 59 1 68 30 60 1 69 30 61 1 70 31 62 1 71 35 63 1 72 35 64 1 73 35 65 1 74 36 66 1 75 36 67 1 76 36 68 1 77 39 69 1 78 40 70 1 79 41 71 1 80 42 72 1 81 43 73 1 @SUBSTRUCTURE 1 noname 1