@MOLECULE 115937 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5074 -1.0677 2.7797 Cl 1 noname -0.0713 2 C1 1.8771 -0.7146 3.0313 C.2 1 noname 0.0351 3 C2 1.4174 -0.1719 4.2698 C.2 1 noname 0.0289 4 C3 0.9054 -0.9454 2.0181 C.2 1 noname 0.0134 5 C4 2.3934 0.2262 5.2996 C.2 1 noname 0.0258 6 C5 0.0517 0.1226 4.5598 C.2 1 noname -0.0010 7 C6 -0.4831 -0.6501 2.2470 C.2 1 noname -0.0049 8 O1 2.6778 -0.5338 6.2504 O.2 1 noname -0.2929 9 N1 3.0297 1.5692 5.1666 N.3 1 noname -0.0645 10 C7 -0.8986 -0.1114 3.5312 C.2 1 noname -0.0162 11 C8 -1.4808 -0.8873 1.2225 C.2 1 noname 0.0475 12 C9 3.7006 1.9127 6.4530 C.3 1 noname 0.0203 13 C10 2.2642 2.6762 4.4659 C.3 1 noname 0.0203 14 N2 -2.5904 -0.0762 1.3048 N.2 1 noname -0.2227 15 C11 -1.4336 -1.8842 0.1790 C.2 1 noname 0.0402 16 C12 2.7998 2.7385 7.4298 C.3 1 noname 0.0295 17 C13 1.7580 3.8429 5.3612 C.3 1 noname 0.0295 18 C14 -3.6782 -0.1672 0.4880 C.2 1 noname 0.0454 19 C15 -0.4738 -2.7578 -0.0938 C.1 1 noname -0.0101 20 C16 -2.5703 -1.9623 -0.6490 C.2 1 noname 0.0369 21 N3 1.6365 3.4318 6.7859 N.3 1 noname 0.0117 22 N4 -3.6344 -1.1297 -0.4768 N.2 1 noname -0.2313 23 C17 0.3814 -3.5625 -0.3731 C.1 1 noname -0.0269 24 C18 -2.6088 -2.9581 -1.7160 C.3 1 noname 0.0467 25 S1 1.1771 4.7995 7.7442 S 1 noname -0.0601 26 C19 1.3358 -4.4428 -0.6669 C.2 1 noname -0.0258 27 C20 -3.7949 -3.8985 -1.4933 C.3 1 noname -0.0597 28 O2 0.4625 4.2991 9.0735 O.2 1 noname -0.1924 29 O3 2.4723 5.6404 8.1230 O.2 1 noname -0.1924 30 C21 0.0423 5.8352 6.8064 C.3 1 noname 0.0688 31 C22 2.6035 -4.3700 -0.0088 C.2 1 noname 0.0129 32 C23 1.1232 -5.4786 -1.6374 C.2 1 noname -0.0243 33 C24 -0.8343 6.6354 7.7719 C.3 1 noname -0.0476 34 N5 3.5574 -5.3098 -0.3496 N.2 1 noname -0.2633 35 C25 2.1231 -6.4384 -1.9734 C.2 1 noname -0.0315 36 C26 3.3604 -6.3093 -1.2824 C.2 1 noname 0.0173 37 N6 4.3520 -7.1727 -1.5412 N.3 1 noname -0.1209 38 H1 1.2272 -1.3517 1.0592 H 1 noname 0.0645 39 H2 -0.2542 0.5118 5.5309 H 1 noname 0.0631 40 H3 -1.9452 0.1221 3.7271 H 1 noname 0.0629 41 H4 3.8916 0.9540 6.9353 H 1 noname 0.0449 42 H5 4.5337 2.5571 6.1723 H 1 noname 0.0449 43 H6 2.9849 3.1208 3.7797 H 1 noname 0.0449 44 H7 1.3687 2.1915 4.0770 H 1 noname 0.0449 45 H8 2.3499 2.0202 8.1152 H 1 noname 0.0458 46 H9 3.4234 3.5443 7.8168 H 1 noname 0.0458 47 H10 2.5269 4.6153 5.3459 H 1 noname 0.0458 48 H11 0.7436 4.0773 5.0386 H 1 noname 0.0458 49 H12 -4.5371 0.4943 0.6004 H 1 noname 0.1061 50 H13 -2.7958 -2.4045 -2.6361 H 1 noname 0.0329 51 H14 -1.6975 -3.5467 -1.6098 H 1 noname 0.0329 52 H15 -3.9594 -4.0290 -0.4237 H 1 noname 0.0234 53 H16 -4.6881 -3.4710 -1.9488 H 1 noname 0.0234 54 H17 -3.5823 -4.8657 -1.9488 H 1 noname 0.0234 55 H18 0.6060 6.5988 6.2704 H 1 noname 0.0474 56 H19 -0.6668 5.2044 6.2704 H 1 noname 0.0474 57 H20 2.8383 -3.6122 0.7388 H 1 noname 0.0853 58 H21 0.1590 -5.5392 -2.1420 H 1 noname 0.0637 59 H22 -0.5635 6.3882 8.7984 H 1 noname 0.0243 60 H23 -0.6820 7.7013 7.6026 H 1 noname 0.0243 61 H24 -1.8820 6.3866 7.6026 H 1 noname 0.0243 62 H25 1.9522 -7.2216 -2.7120 H 1 noname 0.0656 63 H26 4.1513 -8.1577 -1.6388 H 1 noname 0.1257 64 H27 5.3000 -6.8384 -1.6388 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 2 31 25 29 2 32 25 30 1 33 26 31 2 34 26 32 1 35 30 33 1 36 31 34 1 37 32 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 24 50 1 54 24 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 33 61 1 65 35 62 1 66 37 63 1 67 37 64 1 @SUBSTRUCTURE 1 noname 1