@MOLECULE 50352615 41 44 1 SMALL USER_CHARGES @ATOM 1 Br1 2.5841 -8.0379 2.6125 Br 1 noname -0.0490 2 C1 2.5516 -6.1813 2.6363 C.2 1 noname 0.0419 3 C2 2.4530 -5.4527 1.4230 C.2 1 noname 0.0563 4 C3 2.6245 -5.4873 3.8566 C.2 1 noname 0.0451 5 C4 2.1468 -6.0327 0.1634 C.2 1 noname 0.0175 6 C5 2.4671 -4.0619 1.5817 C.2 1 noname 0.0846 7 S1 2.5741 -3.8102 3.3259 S.3 1 noname -0.1823 8 N1 2.2820 -5.4424 -1.0338 N.2 1 noname -0.1583 9 N2 1.5563 -7.2167 -0.0718 N.3 1 noname -0.0006 10 N3 2.2737 -3.1500 0.6103 N.3 1 noname -0.1096 11 N4 1.8227 -6.2037 -1.9642 N.2 1 noname -0.1677 12 C6 1.3583 -7.3202 -1.3915 C.2 1 noname -0.0063 13 C7 2.1481 -1.7766 0.8893 C.2 1 noname 0.1410 14 O1 2.3851 -1.3086 2.0238 O.2 1 noname -0.2699 15 C8 1.7028 -0.8846 -0.2806 C.3 1 noname 0.0854 16 N5 1.7338 0.4651 0.2115 N.3 1 noname -0.1273 17 C9 2.8733 1.1404 -0.1780 C.2 1 noname 0.0948 18 C10 0.7851 1.0529 1.0605 C.2 1 noname -0.0085 19 O2 3.6623 0.5933 -0.9783 O.2 1 noname -0.2785 20 C11 3.1695 2.4331 0.3050 C.2 1 noname 0.0471 21 C12 1.0587 2.3914 1.5683 C.2 1 noname -0.0081 22 C13 -0.4372 0.4096 1.4769 C.2 1 noname -0.0219 23 C14 2.2532 3.0480 1.1873 C.2 1 noname -0.0062 24 C15 0.1626 3.0750 2.4405 C.2 1 noname -0.0096 25 C16 -1.3277 1.0913 2.3490 C.2 1 noname -0.0205 26 C17 -1.0307 2.4018 2.8168 C.2 1 noname -0.0070 27 C18 -1.9757 3.0715 3.7056 C.3 1 noname 0.4161 28 F1 -2.8784 3.7844 2.9595 F 1 noname -0.1661 29 F2 -2.6403 2.1354 4.4551 F 1 noname -0.1661 30 F3 -1.2958 3.9237 4.5370 F 1 noname -0.1661 31 H1 2.6913 -6.0199 4.8053 H 1 noname 0.0752 32 H2 1.3053 -7.9072 0.6213 H 1 noname 0.1553 33 H3 2.2223 -3.4992 -0.3360 H 1 noname 0.1379 34 H4 0.9004 -8.1638 -1.9080 H 1 noname 0.1033 35 H5 2.4556 -0.9427 -1.0668 H 1 noname 0.0536 36 H6 0.6598 -1.1055 -0.5074 H 1 noname 0.0536 37 H7 4.0839 2.9443 0.0038 H 1 noname 0.0675 38 H8 -0.6883 -0.5935 1.1321 H 1 noname 0.0639 39 H9 2.4706 4.0417 1.5789 H 1 noname 0.0631 40 H10 0.3823 4.0778 2.8069 H 1 noname 0.0635 41 H11 -2.2502 0.6030 2.6630 H 1 noname 0.0629 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 1 11 8 11 1 12 9 12 1 13 10 13 1 14 11 12 2 15 13 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 27 29 1 33 27 30 1 34 4 31 1 35 9 32 1 36 10 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 20 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1