@MOLECULE 116161 70 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8665 0.9352 -2.0281 Cl 1 noname -0.0713 2 C1 1.2148 1.2433 -2.1799 C.2 1 noname 0.0351 3 C2 0.5435 2.1589 -1.3087 C.2 1 noname 0.0289 4 C3 0.4306 0.6044 -3.1788 C.2 1 noname 0.0134 5 C4 1.2950 2.9434 -0.3281 C.2 1 noname 0.0258 6 C5 -0.8532 2.4362 -1.3510 C.2 1 noname -0.0010 7 C6 -0.9828 0.8826 -3.2790 C.2 1 noname -0.0049 8 O1 1.3210 2.6224 0.8797 O.2 1 noname -0.2929 9 N1 2.0296 4.1429 -0.8295 N.3 1 noname -0.0646 10 C7 -1.6105 1.7844 -2.3556 C.2 1 noname -0.0162 11 C8 -1.7947 0.2714 -4.3093 C.2 1 noname 0.0475 12 C9 2.5111 4.8957 0.3698 C.3 1 noname 0.0190 13 C10 1.4401 4.9380 -1.9758 C.3 1 noname 0.0190 14 N2 -2.8972 1.0125 -4.7182 N.2 1 noname -0.2227 15 C11 -1.5864 -1.0150 -4.9213 C.2 1 noname 0.0402 16 C12 1.5401 6.0233 0.8213 C.3 1 noname 0.0121 17 C13 0.7716 6.2827 -1.5731 C.3 1 noname 0.0121 18 C14 -3.8013 0.5809 -5.6289 C.2 1 noname 0.0454 19 C15 -0.6084 -1.8717 -4.7055 C.1 1 noname -0.0101 20 C16 -2.5519 -1.4463 -5.8690 C.2 1 noname 0.0369 21 N3 0.3933 6.2844 -0.1276 N.3 1 noname -0.2929 22 N4 -3.6118 -0.6463 -6.1807 N.2 1 noname -0.2313 23 C17 0.2684 -2.6693 -4.5385 C.1 1 noname -0.0269 24 C18 -2.4098 -2.7496 -6.5115 C.3 1 noname 0.0467 25 C19 -0.0885 7.6631 0.0454 C.3 1 noname 0.0638 26 C20 1.2259 -3.5437 -4.3590 C.2 1 noname -0.0258 27 C21 -3.6323 -3.6121 -6.1913 C.3 1 noname -0.0597 28 C22 -0.6360 8.1307 1.3290 C.2 1 noname 0.0892 29 C23 2.3919 -3.1805 -3.6188 C.2 1 noname 0.0129 30 C24 1.1320 -4.8730 -4.8886 C.2 1 noname -0.0243 31 O2 -1.9619 8.3774 1.5486 O.3 1 noname -0.3624 32 N5 0.0866 8.4885 2.4117 N.2 1 noname -0.1864 33 N6 3.3719 -4.1359 -3.4487 N.2 1 noname -0.2633 34 C25 2.1613 -5.8466 -4.6994 C.2 1 noname -0.0315 35 C26 -2.0618 8.8713 2.8007 C.2 1 noname 0.0587 36 C27 -0.7704 8.9449 3.3406 C.2 1 noname 0.0498 37 C28 3.2942 -5.4189 -3.9503 C.2 1 noname 0.0173 38 C29 -3.2974 9.2604 3.4741 C.3 1 noname 0.0521 39 C30 -0.4197 9.4301 4.6722 C.3 1 noname 0.0445 40 N7 4.3005 -6.2757 -3.7291 N.3 1 noname -0.1209 41 H1 0.9101 -0.0948 -3.8638 H 1 noname 0.0645 42 H2 -1.3234 3.1193 -0.6436 H 1 noname 0.0631 43 H3 -2.6814 1.9777 -2.4183 H 1 noname 0.0629 44 H4 2.5357 4.1628 1.1762 H 1 noname 0.0449 45 H5 3.4310 5.3849 0.0496 H 1 noname 0.0449 46 H6 2.2909 5.2006 -2.6045 H 1 noname 0.0449 47 H7 0.6416 4.3114 -2.3731 H 1 noname 0.0449 48 H8 1.0729 5.6724 1.7415 H 1 noname 0.0444 49 H9 2.1228 6.9444 0.8228 H 1 noname 0.0444 50 H10 1.5264 7.0615 -1.6816 H 1 noname 0.0444 51 H11 -0.1665 6.3524 -2.1237 H 1 noname 0.0444 52 H12 -4.6533 1.2006 -5.9084 H 1 noname 0.1061 53 H13 -2.4147 -2.5570 -7.5844 H 1 noname 0.0329 54 H14 -1.5438 -3.2204 -6.0463 H 1 noname 0.0329 55 H15 0.8000 8.2763 -0.1048 H 1 noname 0.0519 56 H16 -0.9274 7.7405 -0.6463 H 1 noname 0.0519 57 H17 -3.7469 -3.6929 -5.1104 H 1 noname 0.0234 58 H18 -4.5236 -3.1517 -6.6177 H 1 noname 0.0234 59 H19 -3.4974 -4.6061 -6.6177 H 1 noname 0.0234 60 H20 2.5319 -2.1883 -3.1897 H 1 noname 0.0853 61 H21 0.2450 -5.1539 -5.4564 H 1 noname 0.0637 62 H22 2.0867 -6.8565 -5.1029 H 1 noname 0.0656 63 H23 -3.1528 9.2149 4.5535 H 1 noname 0.0301 64 H24 -3.5637 10.2773 3.1858 H 1 noname 0.0301 65 H25 -4.0983 8.5795 3.1858 H 1 noname 0.0301 66 H26 -0.2454 8.5816 5.3338 H 1 noname 0.0296 67 H27 0.4848 10.0355 4.6118 H 1 noname 0.0296 68 H28 -1.2365 10.0355 5.0652 H 1 noname 0.0296 69 H29 4.1127 -7.2646 -3.6458 H 1 noname 0.1257 70 H30 5.2468 -5.9326 -3.6458 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 1 34 28 32 2 35 29 33 1 36 30 34 2 37 31 35 1 38 32 36 1 39 33 37 2 40 34 37 1 41 35 38 1 42 35 36 2 43 36 39 1 44 37 40 1 45 4 41 1 46 6 42 1 47 10 43 1 48 12 44 1 49 12 45 1 50 13 46 1 51 13 47 1 52 16 48 1 53 16 49 1 54 17 50 1 55 17 51 1 56 18 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 27 57 1 62 27 58 1 63 27 59 1 64 29 60 1 65 30 61 1 66 34 62 1 67 38 63 1 68 38 64 1 69 38 65 1 70 39 66 1 71 39 67 1 72 39 68 1 73 40 69 1 74 40 70 1 @SUBSTRUCTURE 1 noname 1