@MOLECULE 115894 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5105 -1.0642 2.7328 Cl 1 noname -0.0713 2 C1 1.8970 -0.6637 3.0197 C.2 1 noname 0.0351 3 C2 1.5010 -0.0432 4.2378 C.2 1 noname 0.0289 4 C3 0.8941 -0.9352 2.0546 C.2 1 noname 0.0134 5 C4 2.5949 0.2447 5.1836 C.2 1 noname 0.0252 6 C5 0.1417 0.2836 4.5545 C.2 1 noname -0.0010 7 C6 -0.4781 -0.6046 2.3027 C.2 1 noname -0.0049 8 O1 3.0393 -0.6750 5.9041 O.2 1 noname -0.2930 9 N1 3.1847 1.6175 5.2988 N.3 1 noname -0.0662 10 C7 -0.8527 0.0068 3.5689 C.2 1 noname -0.0162 11 C8 -1.4645 -0.8578 1.2708 C.2 1 noname 0.0475 12 C9 3.4790 1.9393 6.7277 C.3 1 noname 0.0085 13 C10 2.5942 2.7796 4.5491 C.3 1 noname 0.0085 14 N2 -2.5339 0.0042 1.2795 N.2 1 noname -0.2227 15 C11 -1.4189 -1.8912 0.2621 C.2 1 noname 0.0402 16 C12 2.1907 2.3325 7.5177 C.3 1 noname -0.0136 17 C13 1.3011 3.3614 5.2025 C.3 1 noname -0.0136 18 C14 -3.5802 -0.0595 0.4050 C.2 1 noname 0.0454 19 C15 -0.4933 -2.8177 0.0582 C.1 1 noname -0.0101 20 C16 -2.5090 -1.9392 -0.6237 C.2 1 noname 0.0369 21 C17 1.3757 3.4279 6.7624 C.3 1 noname 0.0566 22 N3 -3.5352 -1.0496 -0.5326 N.2 1 noname -0.2313 23 C18 0.3282 -3.6743 -0.1605 C.1 1 noname -0.0269 24 C19 -2.5414 -2.9642 -1.6629 C.3 1 noname 0.0467 25 O2 0.0617 3.4929 7.2968 O.3 1 noname -0.3929 26 C20 1.2427 -4.6141 -0.3871 C.2 1 noname -0.0258 27 C21 -3.7845 -3.8371 -1.4798 C.3 1 noname -0.0597 28 C22 2.4898 -4.5810 0.3115 C.2 1 noname 0.0129 29 C23 1.0074 -5.6756 -1.3240 C.2 1 noname -0.0243 30 N4 3.4025 -5.5821 0.0404 N.2 1 noname -0.2633 31 C24 1.9647 -6.6989 -1.5880 C.2 1 noname -0.0315 32 C25 3.1835 -6.6068 -0.8598 C.2 1 noname 0.0173 33 N5 4.1356 -7.5302 -1.0505 N.3 1 noname -0.1209 34 H1 1.1807 -1.4026 1.1125 H 1 noname 0.0645 35 H2 -0.1268 0.7279 5.5130 H 1 noname 0.0631 36 H3 -1.8912 0.2607 3.7816 H 1 noname 0.0629 37 H4 3.8496 1.0112 7.1630 H 1 noname 0.0436 38 H5 4.1183 2.8217 6.7000 H 1 noname 0.0436 39 H6 3.3487 3.5645 4.6017 H 1 noname 0.0436 40 H7 2.2975 2.3728 3.5824 H 1 noname 0.0436 41 H8 1.5610 1.4431 7.5421 H 1 noname 0.0306 42 H9 2.5275 2.7875 8.4491 H 1 noname 0.0306 43 H10 1.2314 4.3942 4.8608 H 1 noname 0.0306 44 H11 0.5041 2.6554 4.9696 H 1 noname 0.0306 45 H12 -4.4103 0.6452 0.4529 H 1 noname 0.1061 46 H13 1.8693 4.3715 6.9950 H 1 noname 0.0601 47 H14 -2.6500 -2.4305 -2.6071 H 1 noname 0.0329 48 H15 -1.6686 -3.5939 -1.4901 H 1 noname 0.0329 49 H16 0.1058 3.4907 8.2558 H 1 noname 0.2104 50 H17 -3.9791 -3.9737 -0.4160 H 1 noname 0.0234 51 H18 -4.6415 -3.3514 -1.9464 H 1 noname 0.0234 52 H19 -3.6187 -4.8081 -1.9464 H 1 noname 0.0234 53 H20 2.7399 -3.8072 1.0372 H 1 noname 0.0853 54 H21 0.0584 -5.7062 -1.8594 H 1 noname 0.0637 55 H22 1.7766 -7.5010 -2.3016 H 1 noname 0.0656 56 H23 3.8855 -8.5061 -1.1224 H 1 noname 0.1257 57 H24 5.1034 -7.2503 -1.1224 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 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 4 34 1 38 6 35 1 39 10 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 21 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 31 55 1 59 33 56 1 60 33 57 1 @SUBSTRUCTURE 1 noname 1