@MOLECULE 81 81 1 SMALL USER_CHARGES @ATOM 1 C1 -0.3781 -13.6360 5.9201 C.3 1 noname -0.0654 2 C2 0.3417 -12.3083 6.2447 C.3 1 noname -0.0561 3 C3 -0.1854 -11.1231 5.3919 C.3 1 noname -0.0535 4 C4 0.5345 -9.7853 5.7137 C.3 1 noname -0.0533 5 C5 0.0100 -8.5962 4.8613 C.3 1 noname -0.0533 6 C6 0.7354 -7.2596 5.1859 C.3 1 noname -0.0533 7 C7 0.2211 -6.0645 4.3358 C.3 1 noname -0.0533 8 C8 0.9465 -4.7275 4.6563 C.3 1 noname -0.0533 9 C9 0.4220 -3.5454 3.7947 C.3 1 noname -0.0533 10 C10 1.1180 -2.1990 4.1237 C.3 1 noname -0.0528 11 C11 0.5250 -1.0095 3.3167 C.3 1 noname -0.0450 12 C12 1.1986 0.3288 3.7270 C.3 1 noname 0.0214 13 C13 0.6347 1.5685 3.1170 C.2 1 noname 0.0432 14 O1 -0.6096 1.5718 2.9728 O.2 1 noname -0.2950 15 N1 1.4002 2.6829 2.7677 N.3 1 noname -0.0671 16 C14 2.7070 2.8902 3.3914 C.3 1 noname 0.0061 17 C15 2.8139 4.2845 4.0524 C.3 1 noname -0.0398 18 C16 2.5596 5.3760 2.9956 C.3 1 noname -0.0505 19 C17 1.1825 5.1522 2.3283 C.3 1 noname -0.0357 20 C18 1.0112 3.6974 1.7670 C.3 1 noname 0.0300 21 C19 -0.3828 3.6194 1.0537 C.3 1 noname 0.0189 22 N2 -0.5917 2.4382 0.2632 N.3 1 noname -0.0738 23 C20 -1.7773 1.7678 0.1342 C.2 1 noname 0.0462 24 O2 -2.7915 2.1392 0.7727 O.2 1 noname -0.2909 25 C21 -1.9078 0.5926 -0.7642 C.3 1 noname 0.0789 26 C22 -0.9091 -0.5345 -0.3833 C.3 1 noname -0.0294 27 C23 -1.0769 -1.8507 -1.1898 C.3 1 noname -0.0501 28 C24 -0.0244 -2.9132 -0.7755 C.3 1 noname -0.0408 29 C25 -0.1514 -4.2238 -1.5848 C.3 1 noname -0.0076 30 N3 0.8891 -5.1825 -1.2031 N.3 1 noname -0.3304 31 N4 -1.7437 1.0248 -2.1586 N.3 1 noname -0.3203 32 H1 -0.6503 -14.1382 6.8484 H 1 noname 0.0230 33 H2 -1.2783 -13.4292 5.3414 H 1 noname 0.0230 34 H3 0.2865 -14.2775 5.3414 H 1 noname 0.0230 35 H4 0.0902 -12.0746 7.2792 H 1 noname 0.0264 36 H5 1.3829 -12.4518 5.9559 H 1 noname 0.0264 37 H6 0.0657 -11.3601 4.3581 H 1 noname 0.0266 38 H7 -1.2269 -10.9828 5.6814 H 1 noname 0.0266 39 H8 0.2830 -9.5492 6.7476 H 1 noname 0.0266 40 H9 1.5760 -9.9269 5.4249 H 1 noname 0.0266 41 H10 0.2603 -8.8325 3.8271 H 1 noname 0.0266 42 H11 -1.0310 -8.4531 5.1511 H 1 noname 0.0266 43 H12 0.4825 -7.0236 6.2196 H 1 noname 0.0266 44 H13 1.7769 -7.4055 4.8994 H 1 noname 0.0266 45 H14 0.4722 -6.3019 3.3020 H 1 noname 0.0266 46 H15 -0.8199 -5.9177 4.6239 H 1 noname 0.0266 47 H16 0.6934 -4.4854 5.6885 H 1 noname 0.0266 48 H17 1.9882 -4.8719 4.3701 H 1 noname 0.0266 49 H18 0.6930 -3.7795 2.7652 H 1 noname 0.0266 50 H19 -0.6255 -3.4159 4.0665 H 1 noname 0.0266 51 H20 0.8990 -1.9941 5.1716 H 1 noname 0.0267 52 H21 2.1514 -2.3047 3.7935 H 1 noname 0.0267 53 H22 0.7893 -1.1811 2.2733 H 1 noname 0.0271 54 H23 -0.5225 -0.9299 3.6076 H 1 noname 0.0271 55 H24 1.0162 0.4438 4.7954 H 1 noname 0.0361 56 H25 2.2204 0.2806 3.3506 H 1 noname 0.0361 57 H26 2.7651 2.1488 4.1883 H 1 noname 0.0435 58 H27 3.4236 2.8653 2.5705 H 1 noname 0.0435 59 H28 2.0017 4.3539 4.7761 H 1 noname 0.0280 60 H29 3.8471 4.4002 4.3799 H 1 noname 0.0280 61 H30 2.4982 6.3222 3.5332 H 1 noname 0.0267 62 H31 3.3114 5.2386 2.2184 H 1 noname 0.0267 63 H32 0.4455 5.2630 3.1237 H 1 noname 0.0283 64 H33 1.1583 5.8186 1.4661 H 1 noname 0.0283 65 H34 1.7420 3.3799 1.0233 H 1 noname 0.0485 66 H35 -1.1420 3.5501 1.8327 H 1 noname 0.0449 67 H36 -0.4205 4.4305 0.3265 H 1 noname 0.0449 68 H37 0.1757 2.0369 -0.2566 H 1 noname 0.1310 69 H38 -2.9261 0.2143 -0.6735 H 1 noname 0.0559 70 H39 0.0780 -0.1534 -0.6448 H 1 noname 0.0287 71 H40 -1.1373 -0.7925 0.6508 H 1 noname 0.0287 72 H41 -2.0489 -2.2583 -0.9124 H 1 noname 0.0268 73 H42 -0.8671 -1.6015 -2.2300 H 1 noname 0.0268 74 H43 0.9482 -2.4938 -1.0331 H 1 noname 0.0279 75 H44 -0.2483 -3.1753 0.2585 H 1 noname 0.0279 76 H45 -1.0948 -4.6908 -1.3020 H 1 noname 0.0425 77 H46 0.0454 -3.9818 -2.6292 H 1 noname 0.0425 78 H47 0.6550 -6.1562 -1.0715 H 1 noname 0.1184 79 H48 1.8404 -4.8696 -1.0715 H 1 noname 0.1184 80 H49 -2.5560 1.1734 -2.7402 H 1 noname 0.1191 81 H50 -0.8186 1.1734 -2.5357 H 1 noname 0.1191 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 2 14 13 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 15 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 2 25 23 25 1 26 25 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 29 30 1 31 25 31 1 32 1 32 1 33 1 33 1 34 1 34 1 35 2 35 1 36 2 36 1 37 3 37 1 38 3 38 1 39 4 39 1 40 4 40 1 41 5 41 1 42 5 42 1 43 6 43 1 44 6 44 1 45 7 45 1 46 7 46 1 47 8 47 1 48 8 48 1 49 9 49 1 50 9 50 1 51 10 51 1 52 10 52 1 53 11 53 1 54 11 54 1 55 12 55 1 56 12 56 1 57 16 57 1 58 16 58 1 59 17 59 1 60 17 60 1 61 18 61 1 62 18 62 1 63 19 63 1 64 19 64 1 65 20 65 1 66 21 66 1 67 21 67 1 68 22 68 1 69 25 69 1 70 26 70 1 71 26 71 1 72 27 72 1 73 27 73 1 74 28 74 1 75 28 75 1 76 29 76 1 77 29 77 1 78 30 78 1 79 30 79 1 80 31 80 1 81 31 81 1 @SUBSTRUCTURE 1 noname 1