@MOLECULE 50305296 64 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.6748 4.6488 -3.0984 Cl 1 noname -0.0846 2 C1 6.8844 3.1674 -3.2622 C.2 1 noname -0.0123 3 C2 7.3085 2.2558 -4.2220 C.2 1 noname -0.0248 4 C3 5.8092 2.8585 -2.4373 C.2 1 noname -0.0248 5 C4 6.6573 1.0353 -4.3569 C.2 1 noname -0.0426 6 C5 5.1579 1.6379 -2.5722 C.2 1 noname -0.0426 7 C6 5.5820 0.7263 -3.5320 C.2 1 noname -0.0446 8 C7 4.8980 -0.5558 -3.6738 C.3 1 noname 0.0234 9 N1 3.8113 -0.6387 -2.6993 N.3 1 noname -0.2988 10 C8 2.8417 0.4722 -2.9390 C.3 1 noname 0.0003 11 C9 3.2193 -2.0106 -2.7287 C.3 1 noname 0.0003 12 C10 1.7149 0.4418 -1.8711 C.3 1 noname -0.0211 13 C11 2.0469 -2.1438 -1.7185 C.3 1 noname -0.0211 14 C12 1.0271 -0.9600 -1.9006 C.3 1 noname -0.0327 15 N2 -0.0832 -0.9898 -0.9949 N.3 1 noname 0.0172 16 C13 -0.0473 -1.3107 0.3082 C.2 1 noname 0.1236 17 C14 -1.3671 -0.6924 -1.2987 C.2 1 noname -0.0424 18 N3 0.9884 -1.6928 1.0992 N.2 1 noname -0.2412 19 C15 -1.3351 -1.2158 0.7982 C.2 1 noname 0.0131 20 N4 -2.1419 -0.8164 -0.1946 N.2 1 noname -0.2212 21 C16 0.7969 -2.0304 2.4065 C.2 1 noname 0.0690 22 C17 -1.5241 -1.5198 2.1588 C.2 1 noname 0.0750 23 N5 -0.4661 -1.9377 2.8945 N.2 1 noname -0.2526 24 C18 1.8386 -2.4682 3.2719 C.2 1 noname 0.0238 25 N6 -2.6534 -1.3238 2.8440 N.3 1 noname -0.0797 26 C19 1.6220 -2.7274 4.6625 C.2 1 noname 0.0194 27 C20 3.1617 -2.6795 2.7453 C.2 1 noname 0.0243 28 C21 -3.6636 -2.3552 2.9185 C.3 1 noname 0.0282 29 C22 -2.6736 -0.1569 3.6900 C.3 1 noname 0.0282 30 N7 2.6803 -3.1667 5.4215 N.2 1 noname -0.2344 31 C23 4.2420 -3.1326 3.5403 C.2 1 noname 0.0443 32 C24 -4.3208 -2.4825 4.3478 C.3 1 noname 0.0599 33 C25 -2.7273 -0.6270 5.1879 C.3 1 noname 0.0599 34 C26 3.9462 -3.3711 4.9111 C.2 1 noname 0.0376 35 O1 5.4764 -3.3262 3.0292 O.3 1 noname -0.2768 36 O2 -3.5598 -1.8073 5.4403 O.3 1 noname -0.3786 37 H1 8.1517 2.4981 -4.8689 H 1 noname 0.0638 38 H2 5.4766 3.5734 -1.6847 H 1 noname 0.0638 39 H3 6.9898 0.3204 -5.1096 H 1 noname 0.0626 40 H4 4.3147 1.3956 -1.9254 H 1 noname 0.0626 41 H5 4.4366 -0.5582 -4.6613 H 1 noname 0.0481 42 H6 5.6196 -1.3280 -3.4074 H 1 noname 0.0481 43 H7 3.4023 1.3954 -2.7921 H 1 noname 0.0431 44 H8 2.3795 0.2628 -3.9037 H 1 noname 0.0431 45 H9 2.7965 -2.1272 -3.7266 H 1 noname 0.0431 46 H10 4.0105 -2.6797 -2.3904 H 1 noname 0.0431 47 H11 2.1991 0.5387 -0.8994 H 1 noname 0.0299 48 H12 0.9664 1.1706 -2.1821 H 1 noname 0.0299 49 H13 1.5172 -3.0591 -1.9824 H 1 noname 0.0299 50 H14 2.4833 -2.0335 -0.7258 H 1 noname 0.0299 51 H15 0.5187 -1.1201 -2.8514 H 1 noname 0.0511 52 H16 -1.7239 -0.3971 -2.2854 H 1 noname 0.1016 53 H17 0.6531 -2.5906 5.1426 H 1 noname 0.0847 54 H18 3.3555 -2.4866 1.6902 H 1 noname 0.0658 55 H19 -4.4387 -2.0226 2.2281 H 1 noname 0.0459 56 H20 -3.1193 -3.2791 2.7228 H 1 noname 0.0459 57 H21 -1.7198 0.3426 3.5202 H 1 noname 0.0459 58 H22 -3.6066 0.3561 3.4567 H 1 noname 0.0459 59 H23 -5.2713 -1.9507 4.3054 H 1 noname 0.0580 60 H24 -4.2992 -3.5401 4.6107 H 1 noname 0.0580 61 H25 -1.7207 -0.9482 5.4555 H 1 noname 0.0580 62 H26 -3.2137 0.1685 5.7524 H 1 noname 0.0580 63 H27 4.7179 -3.7234 5.5956 H 1 noname 0.0867 64 H28 6.1076 -3.4252 3.7457 H 1 noname 0.2182 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 18 21 1 23 19 22 2 24 19 20 1 25 21 23 2 26 21 24 1 27 22 25 1 28 22 23 1 29 24 26 2 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 1 34 27 31 2 35 28 32 1 36 29 33 1 37 30 34 2 38 31 35 1 39 31 34 1 40 32 36 1 41 33 36 1 42 3 37 1 43 4 38 1 44 5 39 1 45 6 40 1 46 8 41 1 47 8 42 1 48 10 43 1 49 10 44 1 50 11 45 1 51 11 46 1 52 12 47 1 53 12 48 1 54 13 49 1 55 13 50 1 56 14 51 1 57 17 52 1 58 26 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 29 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 33 62 1 68 34 63 1 69 35 64 1 @SUBSTRUCTURE 1 noname 1