@MOLECULE 115901 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 2.0575 -0.5044 6.0339 O.2 1 noname -0.2922 2 C1 1.6842 0.4059 5.2629 C.2 1 noname 0.0266 3 N1 2.4486 1.6936 5.2137 N.3 1 noname -0.0656 4 C2 0.4964 0.1989 4.4125 C.2 1 noname 0.0246 5 C3 3.1110 1.9792 6.5191 C.3 1 noname 0.0076 6 C4 1.8855 2.9267 4.5705 C.3 1 noname 0.0076 7 C5 0.6611 -0.3784 3.1181 C.2 1 noname 0.0465 8 C6 -0.7733 0.5823 4.9346 C.2 1 noname -0.0019 9 C7 2.1713 2.6376 7.5681 C.3 1 noname -0.0241 10 C8 0.8554 3.6967 5.4435 C.3 1 noname -0.0241 11 O2 1.8775 -0.7635 2.6771 O.3 1 noname -0.2683 12 C9 -0.4968 -0.5352 2.3072 C.2 1 noname 0.0106 13 C10 -1.9250 0.4270 4.1165 C.2 1 noname -0.0298 14 C11 1.1288 3.6758 6.9936 C.3 1 noname 0.0122 15 C12 2.1060 -2.1170 3.0407 C.3 1 noname 0.0423 16 C13 -1.7910 -0.1347 2.7888 C.2 1 noname -0.0055 17 N2 -0.1906 3.5984 7.7077 N.3 1 noname -0.2977 18 C14 -2.9570 -0.2721 1.9438 C.2 1 noname 0.0476 19 C15 -0.1875 4.2617 9.0630 C.3 1 noname 0.0114 20 C16 -1.0132 2.3454 7.5186 C.3 1 noname 0.0114 21 N3 -3.9368 0.6722 2.1494 N.2 1 noname -0.2225 22 C17 -3.1641 -1.2753 0.9299 C.2 1 noname 0.0404 23 C18 -1.0946 3.5760 10.1306 C.3 1 noname 0.0108 24 C19 -0.8819 1.3806 8.7224 C.3 1 noname 0.0108 25 C20 -5.1068 0.7278 1.4529 C.2 1 noname 0.0454 26 C21 -2.3678 -2.2746 0.5801 C.1 1 noname -0.0101 27 C22 -4.3768 -1.1950 0.2215 C.2 1 noname 0.0369 28 N4 -1.1075 2.0770 10.0278 N.3 1 noname -0.3037 29 N5 -5.2911 -0.2244 0.4920 N.2 1 noname -0.2312 30 C23 -1.6662 -3.1934 0.2341 C.1 1 noname -0.0269 31 C24 -4.6601 -2.1728 -0.8251 C.3 1 noname 0.0467 32 C25 -2.3211 1.5559 10.6548 C.3 1 noname -0.0132 33 C26 -0.8824 -4.2026 -0.1366 C.2 1 noname -0.0258 34 C27 -5.9355 -2.9412 -0.4735 C.3 1 noname -0.0597 35 C28 0.4147 -4.3496 0.4465 C.2 1 noname 0.0129 36 C29 -1.3093 -5.1589 -1.1154 C.2 1 noname -0.0243 37 N6 1.1871 -5.4169 0.0263 N.2 1 noname -0.2633 38 C30 -0.4954 -6.2524 -1.5339 C.2 1 noname -0.0315 39 C31 0.7837 -6.3408 -0.9145 C.2 1 noname 0.0173 40 N7 1.6104 -7.3399 -1.2521 N.3 1 noname -0.1209 41 H1 3.3865 1.0023 6.9165 H 1 noname 0.0436 42 H2 3.8846 2.7120 6.2896 H 1 noname 0.0436 43 H3 2.7388 3.5928 4.4428 H 1 noname 0.0436 44 H4 1.3403 2.5659 3.6983 H 1 noname 0.0436 45 H5 -0.8621 0.9875 5.9426 H 1 noname 0.0631 46 H6 1.5795 1.8175 7.9745 H 1 noname 0.0296 47 H7 2.8303 3.2099 8.2210 H 1 noname 0.0296 48 H8 0.9478 4.7399 5.1415 H 1 noname 0.0296 49 H9 -0.0886 3.1702 5.3031 H 1 noname 0.0296 50 H10 -0.3918 -0.9647 1.3109 H 1 noname 0.0657 51 H11 -2.8972 0.7344 4.5018 H 1 noname 0.0629 52 H12 1.6074 4.6283 7.2211 H 1 noname 0.0468 53 H13 2.1207 -2.2039 4.1271 H 1 noname 0.0535 54 H14 1.3088 -2.7413 2.6370 H 1 noname 0.0535 55 H15 3.0640 -2.4449 2.6370 H 1 noname 0.0535 56 H16 0.8365 4.1617 9.4229 H 1 noname 0.0444 57 H17 -0.6111 5.2515 8.8929 H 1 noname 0.0444 58 H18 -2.0523 2.6737 7.4922 H 1 noname 0.0444 59 H19 -0.5813 1.8338 6.6585 H 1 noname 0.0444 60 H20 -0.6512 3.7925 11.1025 H 1 noname 0.0443 61 H21 -2.1174 3.8863 9.9169 H 1 noname 0.0443 62 H22 -1.6896 0.6540 8.6345 H 1 noname 0.0443 63 H23 0.1544 1.0435 8.7454 H 1 noname 0.0443 64 H24 -5.8559 1.4937 1.6537 H 1 noname 0.1061 65 H25 -4.8615 -1.5959 -1.7277 H 1 noname 0.0329 66 H26 -3.8324 -2.8818 -0.8048 H 1 noname 0.0329 67 H27 -2.2177 1.6003 11.7390 H 1 noname 0.0394 68 H28 -3.1763 2.1572 10.3464 H 1 noname 0.0394 69 H29 -2.4740 0.5217 10.3464 H 1 noname 0.0394 70 H30 -6.0361 -3.0018 0.6102 H 1 noname 0.0234 71 H31 -6.7988 -2.4223 -0.8901 H 1 noname 0.0234 72 H32 -5.8803 -3.9469 -0.8901 H 1 noname 0.0234 73 H33 0.8067 -3.6621 1.1960 H 1 noname 0.0853 74 H34 -2.2977 -5.0496 -1.5618 H 1 noname 0.0637 75 H35 -0.8295 -6.9743 -2.2791 H 1 noname 0.0656 76 H36 1.2481 -8.2740 -1.3793 H 1 noname 0.1257 77 H37 2.5959 -7.1588 -1.3793 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 22 27 2 29 23 28 1 30 24 28 1 31 25 29 2 32 26 30 3 33 27 31 1 34 27 29 1 35 28 32 1 36 30 33 1 37 31 34 1 38 33 35 2 39 33 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 5 41 1 46 5 42 1 47 6 43 1 48 6 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 10 48 1 53 10 49 1 54 12 50 1 55 13 51 1 56 14 52 1 57 15 53 1 58 15 54 1 59 15 55 1 60 19 56 1 61 19 57 1 62 20 58 1 63 20 59 1 64 23 60 1 65 23 61 1 66 24 62 1 67 24 63 1 68 25 64 1 69 31 65 1 70 31 66 1 71 32 67 1 72 32 68 1 73 32 69 1 74 34 70 1 75 34 71 1 76 34 72 1 77 35 73 1 78 36 74 1 79 38 75 1 80 40 76 1 81 40 77 1 @SUBSTRUCTURE 1 noname 1