@MOLECULE 115940 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.5803 1.9360 -2.5615 Cl 1 noname -0.0714 2 C1 6.1463 2.4759 -1.0668 C.2 1 noname 0.0346 3 C2 5.9113 3.8013 -0.6125 C.2 1 noname 0.0287 4 C3 6.8794 1.6334 -0.2002 C.2 1 noname 0.0133 5 C4 5.1679 4.6454 -1.5451 C.2 1 noname 0.0219 6 C5 6.3629 4.3083 0.6540 C.2 1 noname -0.0014 7 C6 7.3641 2.0737 1.0836 C.2 1 noname -0.0053 8 O1 5.3092 4.6543 -2.7870 O.2 1 noname -0.2943 9 N1 4.2339 5.4765 -0.7924 N.3 1 noname -0.0755 10 C7 7.0808 3.4258 1.5006 C.2 1 noname -0.0163 11 C8 8.1365 1.1847 1.9531 C.2 1 noname 0.0475 12 C9 3.3717 6.0968 -1.7616 C.3 1 noname 0.0158 13 N2 8.5462 1.6917 3.1725 N.2 1 noname -0.2227 14 C10 8.5199 -0.1807 1.6583 C.2 1 noname 0.0402 15 C11 2.5507 7.1372 -0.9912 C.3 1 noname 0.0114 16 C12 9.2720 0.9944 4.0921 C.2 1 noname 0.0454 17 C13 8.2313 -0.8251 0.5644 C.1 1 noname -0.0101 18 C14 9.2718 -0.8932 2.6198 C.2 1 noname 0.0369 19 N3 1.8915 8.1165 -1.8550 N.3 1 noname -0.2974 20 N4 9.6179 -0.2875 3.7910 N.2 1 noname -0.2313 21 C15 7.9044 -1.3027 -0.4828 C.1 1 noname -0.0269 22 C16 9.6760 -2.2719 2.3599 C.3 1 noname 0.0467 23 C17 0.7889 8.8007 -1.1121 C.3 1 noname 0.0219 24 C18 2.8676 8.9351 -2.6522 C.3 1 noname 0.0219 25 C19 7.5107 -1.7318 -1.6383 C.2 1 noname -0.0258 26 C20 9.0872 -3.1873 3.4352 C.3 1 noname -0.0597 27 C21 0.5961 10.3107 -1.4899 C.3 1 noname 0.0595 28 C22 3.0617 10.3785 -2.1098 C.3 1 noname 0.0595 29 C23 8.3229 -1.5233 -2.7910 C.2 1 noname 0.0129 30 C24 6.2619 -2.4140 -1.7667 C.2 1 noname -0.0243 31 O2 1.8108 11.0653 -1.8154 O.3 1 noname -0.3786 32 N5 7.8616 -2.0266 -3.9874 N.2 1 noname -0.2633 33 C25 5.8071 -2.9245 -3.0162 C.2 1 noname -0.0315 34 C26 6.6677 -2.7054 -4.1305 C.2 1 noname 0.0173 35 N6 6.3125 -3.1659 -5.3377 N.3 1 noname -0.1209 36 H1 7.0768 0.6140 -0.5317 H 1 noname 0.0645 37 H2 6.1662 5.3346 0.9642 H 1 noname 0.0631 38 H3 4.1921 5.5992 0.2092 H 1 noname 0.1313 39 H4 7.4153 3.7873 2.4730 H 1 noname 0.0629 40 H5 4.0212 6.6193 -2.4640 H 1 noname 0.0446 41 H6 2.6971 5.3186 -2.1185 H 1 noname 0.0446 42 H7 1.7380 6.5987 -0.5035 H 1 noname 0.0444 43 H8 3.2559 7.7161 -0.3949 H 1 noname 0.0444 44 H9 9.5667 1.4476 5.0386 H 1 noname 0.1061 45 H10 9.2182 -2.5443 1.4089 H 1 noname 0.0329 46 H11 10.7604 -2.2918 2.4683 H 1 noname 0.0329 47 H12 -0.1189 8.2829 -1.4220 H 1 noname 0.0454 48 H13 1.1002 8.7773 -0.0678 H 1 noname 0.0454 49 H14 3.8264 8.4295 -2.5370 H 1 noname 0.0454 50 H15 2.4186 9.0335 -3.6405 H 1 noname 0.0454 51 H16 9.3381 -2.7973 4.4216 H 1 noname 0.0234 52 H17 8.0035 -3.2270 3.3250 H 1 noname 0.0234 53 H18 9.5006 -4.1899 3.3250 H 1 noname 0.0234 54 H19 0.0214 10.3289 -2.4159 H 1 noname 0.0579 55 H20 0.2109 10.8075 -0.5995 H 1 noname 0.0579 56 H21 3.5629 10.2937 -1.1456 H 1 noname 0.0579 57 H22 3.5152 10.9632 -2.9102 H 1 noname 0.0579 58 H23 9.2740 -0.9917 -2.7584 H 1 noname 0.0853 59 H24 5.6368 -2.5492 -0.8841 H 1 noname 0.0637 60 H25 4.8577 -3.4510 -3.1139 H 1 noname 0.0656 61 H26 5.3395 -3.3395 -5.5457 H 1 noname 0.1257 62 H27 7.0178 -3.3395 -6.0395 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 11 13 2 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 17 21 3 22 18 22 1 23 18 20 1 24 19 23 1 25 19 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 25 29 2 31 25 30 1 32 27 31 1 33 28 31 1 34 29 32 1 35 30 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 9 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 33 60 1 64 35 61 1 65 35 62 1 @SUBSTRUCTURE 1 noname 1