@MOLECULE 174717 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.1192 -8.7480 -1.2306 Cl 1 noname -0.0829 2 C1 0.6672 -7.1596 -0.8861 C.2 1 noname -0.0034 3 C2 1.5620 -6.1037 -1.2508 C.2 1 noname -0.0190 4 C3 -0.5909 -6.9353 -0.2442 C.2 1 noname -0.0190 5 C4 1.1778 -4.7651 -0.9524 C.2 1 noname -0.0233 6 C5 -0.9611 -5.5927 0.0404 C.2 1 noname -0.0233 7 C6 -0.0807 -4.4919 -0.3025 C.2 1 noname -0.0262 8 C7 -0.4021 -3.1374 0.0054 C.2 1 noname 0.0303 9 N1 0.0846 -2.1132 -0.7902 N.2 1 noname -0.2032 10 C8 -1.1953 -2.8190 1.1474 C.2 1 noname -0.0091 11 C9 -0.1228 -0.8009 -0.5204 C.2 1 noname 0.0514 12 C10 -1.4444 -1.4856 1.4668 C.2 1 noname -0.0134 13 N2 0.4060 0.2022 -1.2975 N.2 1 noname -0.2304 14 C11 -0.8713 -0.4847 0.6422 C.2 1 noname -0.0109 15 C12 0.2885 1.5109 -0.9561 C.2 1 noname 0.0952 16 C13 -0.9908 0.8785 0.9227 C.2 1 noname 0.0566 17 N3 -0.3908 1.8012 0.1609 N.2 1 noname -0.2370 18 N4 0.9102 2.5758 -1.5530 N.3 1 noname -0.0559 19 N5 -1.7453 1.4109 1.8657 N.3 1 noname -0.0853 20 C14 2.3499 2.5831 -1.8530 C.3 1 noname 0.0145 21 C15 0.1368 3.7883 -1.7961 C.3 1 noname 0.0063 22 C16 -1.1736 1.6131 3.1816 C.3 1 noname 0.0365 23 C17 -2.9776 1.9377 1.3168 C.3 1 noname 0.0284 24 C18 3.0853 3.9084 -1.4790 C.3 1 noname -0.0373 25 C19 3.2616 1.4898 -1.2373 C.3 1 noname -0.0490 26 C20 0.6742 4.9482 -0.9077 C.3 1 noname -0.0398 27 C21 -1.9108 2.7983 3.8357 C.3 1 noname 0.0625 28 C22 0.3128 1.9495 3.0456 C.3 1 noname -0.0469 29 C23 -2.8028 3.4618 1.5711 C.3 1 noname 0.0599 30 C24 2.2286 5.0446 -0.8403 C.3 1 noname -0.0506 31 O1 -2.3755 3.8256 2.9178 O.3 1 noname -0.3783 32 H1 2.5116 -6.3135 -1.7432 H 1 noname 0.0638 33 H2 -1.2484 -7.7633 0.0205 H 1 noname 0.0638 34 H3 1.8477 -3.9486 -1.2217 H 1 noname 0.0630 35 H4 -1.9211 -5.4070 0.5219 H 1 noname 0.0630 36 H5 -1.6144 -3.6007 1.7810 H 1 noname 0.0645 37 H6 -2.0636 -1.2352 2.3281 H 1 noname 0.0632 38 H7 2.1795 2.3981 -2.9136 H 1 noname 0.0469 39 H8 0.3256 4.0510 -2.8370 H 1 noname 0.0435 40 H9 -0.8767 3.5588 -1.4671 H 1 noname 0.0435 41 H10 -1.2981 0.6865 3.7419 H 1 noname 0.0492 42 H11 -2.9655 1.7450 0.2441 H 1 noname 0.0459 43 H12 -3.7957 1.5591 1.9295 H 1 noname 0.0459 44 H13 3.8031 3.6273 -0.7083 H 1 noname 0.0282 45 H14 3.4355 4.3163 -2.4271 H 1 noname 0.0282 46 H15 3.2138 1.5471 -0.1498 H 1 noname 0.0246 47 H16 2.9223 0.5071 -1.5646 H 1 noname 0.0246 48 H17 4.2893 1.6471 -1.5646 H 1 noname 0.0246 49 H18 0.3421 5.8671 -1.3908 H 1 noname 0.0280 50 H19 0.3484 4.7172 0.1065 H 1 noname 0.0280 51 H20 -2.8238 2.3949 4.2737 H 1 noname 0.0582 52 H21 -1.1832 3.3092 4.4664 H 1 noname 0.0582 53 H22 0.7548 2.0495 4.0370 H 1 noname 0.0247 54 H23 0.8177 1.1512 2.5016 H 1 noname 0.0247 55 H24 0.4248 2.8873 2.5016 H 1 noname 0.0247 56 H25 -1.9856 3.7953 0.9315 H 1 noname 0.0580 57 H26 -3.7906 3.9120 1.4726 H 1 noname 0.0580 58 H27 2.4622 5.0027 0.2236 H 1 noname 0.0267 59 H28 2.4756 5.9354 -1.4178 H 1 noname 0.0267 @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 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 20 18 1 23 18 21 1 24 22 19 1 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 1 32 24 30 1 33 26 30 1 34 27 31 1 35 29 31 1 36 3 32 1 37 4 33 1 38 5 34 1 39 6 35 1 40 10 36 1 41 12 37 1 42 20 38 1 43 21 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 @SUBSTRUCTURE 1 noname 1