@MOLECULE DB00850 53 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.6134 -2.4632 2.0311 Cl 1 noname -0.0834 2 C1 -4.6130 -1.1956 1.5430 C.2 1 noname -0.0101 3 C2 -3.2482 -1.4528 1.2443 C.2 1 noname -0.0180 4 C3 -5.1450 0.1189 1.4351 C.2 1 noname -0.0429 5 C4 -2.3641 -0.3616 0.8615 C.2 1 noname 0.0048 6 C5 -4.3422 1.1927 0.9617 C.2 1 noname -0.0266 7 N1 -0.9458 -0.5060 0.8279 N.3 1 noname -0.0070 8 C6 -2.9633 0.9255 0.6657 C.2 1 noname -0.0220 9 C7 -0.0398 0.3396 0.1239 C.2 1 noname -0.0055 10 C8 -0.3603 -1.3673 1.8457 C.3 1 noname 0.0094 11 S1 -2.0076 2.3043 0.1553 S.3 1 noname -0.0977 12 C9 -0.3835 1.7047 -0.1328 C.2 1 noname -0.0261 13 C10 1.3111 -0.0893 -0.2143 C.2 1 noname -0.0515 14 C11 -0.1232 -0.4001 3.0039 C.3 1 noname -0.0267 15 C12 0.5811 2.6707 -0.5791 C.2 1 noname -0.0369 16 C13 2.2691 0.8604 -0.6559 C.2 1 noname -0.0585 17 C14 0.1826 -1.1886 4.2571 C.3 1 noname -0.0004 18 C15 1.9133 2.2285 -0.8076 C.2 1 noname -0.0769 19 N2 -0.2110 -0.3729 5.4099 N.3 1 noname -0.3006 20 C16 0.6452 -0.8631 6.5142 C.3 1 noname 0.0111 21 C17 -1.6970 -0.2524 5.5885 C.3 1 noname 0.0111 22 C18 -0.0729 -0.9558 7.8930 C.3 1 noname 0.0112 23 C19 -2.2844 -1.2613 6.6076 C.3 1 noname 0.0112 24 N3 -1.5143 -1.3205 7.8725 N.3 1 noname -0.2984 25 C20 -1.6938 -2.6329 8.4913 C.3 1 noname 0.0216 26 C21 -1.2000 -2.5861 9.9387 C.3 1 noname 0.0559 27 O1 -1.3743 -3.8608 10.5397 O.3 1 noname -0.3949 28 H1 -2.8829 -2.4778 1.3082 H 1 noname 0.0655 29 H2 -6.1808 0.3057 1.7186 H 1 noname 0.0638 30 H3 -4.7693 2.1869 0.8302 H 1 noname 0.0635 31 H4 -1.1204 -2.0911 2.1397 H 1 noname 0.0439 32 H5 0.6032 -1.7112 1.4696 H 1 noname 0.0439 33 H6 1.6090 -1.1349 -0.1358 H 1 noname 0.0639 34 H7 0.7757 0.1684 2.7655 H 1 noname 0.0293 35 H8 -1.0647 0.1190 3.1835 H 1 noname 0.0293 36 H9 0.3088 3.7138 -0.7403 H 1 noname 0.0635 37 H10 3.2854 0.5368 -0.8803 H 1 noname 0.0623 38 H11 -0.4642 -2.0659 4.2611 H 1 noname 0.0431 39 H12 1.2644 -1.3088 4.3156 H 1 noname 0.0431 40 H13 2.6745 2.9502 -1.1040 H 1 noname 0.0623 41 H14 0.9084 -1.8819 6.2295 H 1 noname 0.0443 42 H15 1.4241 -0.1076 6.6173 H 1 noname 0.0443 43 H16 -1.8561 0.7403 6.0095 H 1 noname 0.0443 44 H17 -2.1244 -0.5082 4.6189 H 1 noname 0.0443 45 H18 0.4040 -1.7766 8.4286 H 1 noname 0.0443 46 H19 -0.0567 0.0505 8.3115 H 1 noname 0.0443 47 H20 -3.2689 -0.8882 6.8900 H 1 noname 0.0443 48 H21 -2.1834 -2.2523 6.1653 H 1 noname 0.0443 49 H22 -2.7692 -2.8085 8.5163 H 1 noname 0.0454 50 H23 -1.0429 -3.3145 7.9437 H 1 noname 0.0454 51 H24 -0.1233 -2.4169 9.9228 H 1 noname 0.0576 52 H25 -1.8497 -1.9109 10.4954 H 1 noname 0.0576 53 H26 -1.3616 -3.7686 11.4951 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 11 12 1 16 12 15 1 17 13 16 2 18 14 17 1 19 15 18 2 20 16 18 1 21 17 19 1 22 19 20 1 23 19 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 10 31 1 35 10 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 @SUBSTRUCTURE 1 noname 1