@MOLECULE 222663 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9718 0.9251 -1.8757 Cl 1 noname -0.0310 2 C1 2.0055 1.1820 -0.5170 C.2 1 noname 0.0722 3 N1 1.7925 0.1728 0.3866 N.2 1 noname -0.2263 4 C2 1.4022 2.4427 -0.2922 C.2 1 noname 0.0397 5 C3 1.0396 0.2960 1.5267 C.2 1 noname 0.0708 6 S1 1.6206 3.7637 -1.3878 S.3 1 noname -0.0899 7 C4 0.6076 2.5676 0.8801 C.2 1 noname 0.0658 8 N2 0.4827 1.5198 1.7334 N.2 1 noname -0.2309 9 C5 0.7881 -0.7506 2.4630 C.2 1 noname -0.0181 10 C6 0.3293 3.7234 -2.6412 C.3 1 noname -0.0134 11 N3 -0.1731 3.6296 1.2149 N.3 1 noname -0.0856 12 C7 -0.0909 -0.4715 3.5614 C.2 1 noname -0.0123 13 C8 1.4040 -2.0371 2.2704 C.2 1 noname -0.0123 14 C9 0.3651 4.7400 1.9792 C.3 1 noname 0.0282 15 C10 -1.5896 3.4793 0.9473 C.3 1 noname 0.0282 16 C11 -0.3573 -1.4944 4.4754 C.2 1 noname -0.0219 17 C12 1.1515 -3.0733 3.1984 C.2 1 noname -0.0219 18 C13 -0.6325 5.2469 3.0689 C.3 1 noname 0.0599 19 C14 -2.3315 3.4968 2.3149 C.3 1 noname 0.0599 20 C15 0.2797 -2.7863 4.2881 C.2 1 noname -0.0038 21 O1 -1.7794 4.3819 3.3403 O.3 1 noname -0.3786 22 N4 0.1438 -3.8611 5.1060 N.3 1 noname -0.1235 23 C16 -0.1102 -3.6165 6.4541 C.2 1 noname 0.1203 24 O2 -0.1078 -2.4239 6.8285 O.2 1 noname -0.2544 25 N5 -0.3701 -4.5999 7.4338 N.3 1 noname -0.1231 26 C17 -0.6138 -4.2067 8.7186 C.2 1 noname -0.0014 27 C18 -0.8243 -5.3250 9.5933 C.2 1 noname -0.0005 28 C19 -0.6603 -2.8167 9.1843 C.2 1 noname -0.0005 29 C20 -1.0856 -5.0214 10.9633 C.2 1 noname 0.0047 30 C21 -0.9211 -2.5564 10.5468 C.2 1 noname 0.0047 31 N6 -1.1097 -3.6823 11.3104 N.2 1 noname -0.2542 32 H1 -0.6466 3.6929 -2.1567 H 1 noname 0.0347 33 H2 0.3985 4.6159 -3.2630 H 1 noname 0.0347 34 H3 0.4541 2.8368 -3.2630 H 1 noname 0.0347 35 H4 -0.5511 0.5068 3.6999 H 1 noname 0.0630 36 H5 2.0616 -2.2267 1.4220 H 1 noname 0.0630 37 H6 1.2329 4.3287 2.4950 H 1 noname 0.0459 38 H7 0.4927 5.5425 1.2527 H 1 noname 0.0459 39 H8 -1.8847 4.3658 0.3859 H 1 noname 0.0459 40 H9 -1.7082 2.4899 0.5056 H 1 noname 0.0459 41 H10 -1.0367 -1.2920 5.3034 H 1 noname 0.0639 42 H11 1.6107 -4.0545 3.0785 H 1 noname 0.0639 43 H12 -0.0849 5.2625 4.0112 H 1 noname 0.0580 44 H13 -1.0787 6.1632 2.6825 H 1 noname 0.0580 45 H14 -3.3253 3.9015 2.1236 H 1 noname 0.0580 46 H15 -2.2220 2.4991 2.7401 H 1 noname 0.0580 47 H16 0.2274 -4.7950 4.7306 H 1 noname 0.1385 48 H17 -0.3818 -5.5859 7.2152 H 1 noname 0.1385 49 H18 -0.7877 -6.3538 9.2350 H 1 noname 0.0655 50 H19 -0.5001 -1.9723 8.5139 H 1 noname 0.0655 51 H20 -1.2608 -5.7867 11.7194 H 1 noname 0.0839 52 H21 -0.9732 -1.5569 10.9786 H 1 noname 0.0839 @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 10 32 1 36 10 33 1 37 10 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 22 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1