@MOLECULE 222578 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9449 1.0192 -1.9970 Cl 1 noname -0.0310 2 C1 1.9859 1.2460 -0.6277 C.2 1 noname 0.0722 3 N1 1.8138 0.2301 0.2738 N.2 1 noname -0.2263 4 C2 1.3501 2.4876 -0.3968 C.2 1 noname 0.0397 5 C3 1.0616 0.3338 1.4180 C.2 1 noname 0.0708 6 S1 1.5185 3.8095 -1.5001 S.3 1 noname -0.0899 7 C4 0.5661 2.5996 0.7837 C.2 1 noname 0.0658 8 N2 0.4695 1.5460 1.6358 N.2 1 noname -0.2309 9 C5 0.8387 -0.7345 2.3277 C.2 1 noname -0.0181 10 C6 0.2135 3.7286 -2.7371 C.3 1 noname -0.0134 11 N3 -0.1944 3.6781 1.1168 N.3 1 noname -0.0856 12 C7 -0.0381 -0.4922 3.4388 C.2 1 noname -0.0123 13 C8 1.4479 -2.0175 2.1031 C.2 1 noname -0.0123 14 C9 0.3825 4.7859 1.8668 C.3 1 noname 0.0282 15 C10 -1.6233 3.5565 0.8891 C.3 1 noname 0.0282 16 C11 -0.3071 -1.5363 4.3360 C.2 1 noname -0.0219 17 C12 1.1881 -3.0761 3.0129 C.2 1 noname -0.0219 18 C13 -0.5866 5.2922 2.9867 C.3 1 noname 0.0599 19 C14 -2.3843 3.7404 2.2399 C.3 1 noname 0.0599 20 C15 0.3307 -2.8147 4.1230 C.2 1 noname -0.0038 21 O1 -1.5610 4.2678 3.3300 O.3 1 noname -0.3786 22 N4 0.2005 -3.8608 4.9853 N.3 1 noname -0.1235 23 C16 0.1099 -3.5803 6.3597 C.2 1 noname 0.1206 24 O2 0.3360 -2.4114 6.7409 O.2 1 noname -0.2543 25 N5 -0.2173 -4.5320 7.3171 N.3 1 noname -0.1244 26 C17 -0.4654 -4.1713 8.6006 C.2 1 noname -0.0218 27 C18 -0.7363 -5.2816 9.4180 C.2 1 noname 0.0190 28 C19 -0.4932 -2.8257 9.1508 C.2 1 noname -0.0182 29 N6 -0.9844 -5.0257 10.7226 N.2 1 noname -0.2577 30 C20 -0.7539 -2.5916 10.5024 C.2 1 noname -0.0260 31 C21 -0.9833 -3.7656 11.2805 C.2 1 noname 0.0251 32 N7 -1.0806 -3.7183 12.6515 N.3 1 noname -0.0984 33 C22 -2.3356 -3.4472 13.3266 C.3 1 noname 0.0173 34 C23 0.0962 -4.0785 13.3987 C.3 1 noname 0.0173 35 C24 -2.6281 -4.4948 14.4503 C.3 1 noname 0.0112 36 C25 -0.1698 -5.3827 14.1808 C.3 1 noname 0.0112 37 N8 -1.6088 -5.5609 14.6274 N.3 1 noname -0.3037 38 C26 -1.6348 -6.0351 16.0101 C.3 1 noname -0.0132 39 H1 -0.7548 3.6686 -2.2403 H 1 noname 0.0347 40 H2 0.2475 4.6224 -3.3601 H 1 noname 0.0347 41 H3 0.3576 2.8459 -3.3601 H 1 noname 0.0347 42 H4 -0.4985 0.4824 3.6009 H 1 noname 0.0630 43 H5 2.1027 -2.1867 1.2482 H 1 noname 0.0630 44 H6 1.2617 4.3672 2.3565 H 1 noname 0.0459 45 H7 0.4949 5.5903 1.1399 H 1 noname 0.0459 46 H8 -1.8864 4.3901 0.2380 H 1 noname 0.0459 47 H9 -1.7783 2.5316 0.5519 H 1 noname 0.0459 48 H10 -0.9876 -1.3606 5.1691 H 1 noname 0.0639 49 H11 1.6334 -4.0597 2.8638 H 1 noname 0.0639 50 H12 0.0009 5.4418 3.8925 H 1 noname 0.0580 51 H13 -1.1710 6.1146 2.5741 H 1 noname 0.0580 52 H14 -3.1422 4.5065 2.0760 H 1 noname 0.0580 53 H15 -2.6781 2.7464 2.5770 H 1 noname 0.0580 54 H16 0.1724 -4.8026 4.6218 H 1 noname 0.1385 55 H17 -0.2763 -5.5105 7.0740 H 1 noname 0.1385 56 H18 -0.7533 -6.3082 9.0520 H 1 noname 0.0857 57 H19 -0.3105 -1.9542 8.5222 H 1 noname 0.0641 58 H20 -0.7762 -1.5823 10.9134 H 1 noname 0.0656 59 H21 -2.1922 -2.4793 13.8068 H 1 noname 0.0448 60 H22 -3.0988 -3.5663 12.5575 H 1 noname 0.0448 61 H23 0.8642 -4.2844 12.6531 H 1 noname 0.0448 62 H24 0.2402 -3.2760 14.1221 H 1 noname 0.0448 63 H25 -2.6124 -3.9474 15.3927 H 1 noname 0.0443 64 H26 -3.5276 -5.0297 14.1456 H 1 noname 0.0443 65 H27 0.0194 -6.1975 13.4820 H 1 noname 0.0443 66 H28 0.4112 -5.3070 15.1000 H 1 noname 0.0443 67 H29 -1.6350 -7.1250 16.0205 H 1 noname 0.0394 68 H30 -0.7545 -5.6669 16.5371 H 1 noname 0.0394 69 H31 -2.5342 -5.6669 16.5037 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 37 38 1 43 10 39 1 44 10 40 1 45 10 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 17 49 1 54 18 50 1 55 18 51 1 56 19 52 1 57 19 53 1 58 22 54 1 59 25 55 1 60 27 56 1 61 28 57 1 62 30 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 38 67 1 72 38 68 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1