@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4023 66 71 1 SMALL USER_CHARGES @ATOM 1 Br1 -4.6837 4.4130 0.8095 Br 1 noname -0.0508 2 C1 -3.4117 3.1121 1.2036 C.2 1 noname -0.0144 3 C2 -2.1107 3.2162 0.6676 C.2 1 noname -0.0060 4 C3 -3.7497 2.0301 2.0457 C.2 1 noname -0.0243 5 C4 -1.1588 2.2302 0.9917 C.2 1 noname 0.0042 6 C5 -2.7938 1.0461 2.3617 C.2 1 noname -0.0321 7 C6 0.1881 2.0823 0.6477 C.2 1 noname 0.0392 8 C7 -1.4998 1.1663 1.8267 C.2 1 noname -0.0589 9 C8 0.5980 0.9053 1.2898 C.2 1 noname -0.0131 10 C9 0.9800 2.9573 -0.1301 C.2 1 noname 0.1023 11 N1 -0.4249 0.3783 1.9948 N.3 1 noname -0.0002 12 S1 2.1810 0.2013 1.2399 S.3 1 noname -0.0499 13 O1 0.4520 3.9784 -0.6271 O.2 1 noname -0.2736 14 N2 2.3050 2.7104 -0.3181 N.3 1 noname -0.1375 15 C10 -0.3809 -0.8005 2.7899 C.3 1 noname -0.0532 16 S2 3.0249 0.8104 3.0279 S.3 1 noname -0.0499 17 C11 3.2179 3.4964 -0.9510 C.2 1 noname -0.0222 18 C12 4.1929 1.9835 2.5130 C.2 1 noname -0.0131 19 C13 3.1749 4.9085 -0.9470 C.2 1 noname -0.0361 20 C14 4.3079 2.8515 -1.5660 C.2 1 noname -0.0361 21 N3 5.4039 1.6435 2.0301 N.3 1 noname -0.0002 22 C15 4.0359 3.3755 2.4990 C.2 1 noname 0.0392 23 C16 4.1899 5.6565 -1.5689 C.2 1 noname -0.0544 24 C17 5.3268 3.5965 -2.1850 C.2 1 noname -0.0544 25 C18 6.0598 2.7726 1.7031 C.2 1 noname -0.0589 26 C19 5.8608 0.3026 1.8961 C.3 1 noname -0.0532 27 C20 5.2399 3.8666 1.9871 C.2 1 noname 0.0042 28 C21 2.8888 4.1136 2.8721 C.2 1 noname 0.1023 29 C22 5.2658 5.0006 -2.1879 C.2 1 noname -0.0620 30 C23 7.3388 2.9536 1.1481 C.2 1 noname -0.0321 31 C24 5.6758 5.1777 1.7181 C.2 1 noname -0.0060 32 O2 2.9077 5.3627 2.7801 O.2 1 noname -0.2736 33 N4 1.7677 3.4757 3.3042 N.3 1 noname -0.1375 34 C25 7.7817 4.2607 0.8742 C.2 1 noname -0.0243 35 C26 6.9548 5.3707 1.1541 C.2 1 noname -0.0144 36 C27 0.5636 4.0328 3.6022 C.2 1 noname -0.0222 37 Br2 7.5447 7.0928 0.7652 Br 1 noname -0.0508 38 C28 0.0166 5.1318 2.9042 C.2 1 noname -0.0361 39 C29 -0.2084 3.4068 4.6013 C.2 1 noname -0.0361 40 C30 -1.2674 5.6089 3.2173 C.2 1 noname -0.0544 41 C31 -1.4935 3.8829 4.9153 C.2 1 noname -0.0544 42 C32 -2.0225 4.9850 4.2234 C.2 1 noname -0.0620 43 H1 -1.8618 4.0002 0.0636 H 1 noname 0.0641 44 H2 -4.6908 1.9532 2.4357 H 1 noname 0.0635 45 H3 -3.0348 0.2662 2.9728 H 1 noname 0.0643 46 H4 2.6449 1.8764 0.0339 H 1 noname 0.1374 47 H5 -1.1190 -1.5165 2.4239 H 1 noname 0.0436 48 H6 -0.6120 -0.5505 3.8259 H 1 noname 0.0436 49 H7 0.6029 -1.2685 2.7559 H 1 noname 0.0436 50 H8 2.4168 5.4015 -0.4739 H 1 noname 0.0639 51 H9 4.3688 1.8325 -1.5579 H 1 noname 0.0639 52 H10 4.1508 6.6756 -1.5589 H 1 noname 0.0623 53 H11 6.1138 3.1196 -2.6239 H 1 noname 0.0623 54 H12 5.1938 -0.2463 1.2301 H 1 noname 0.0436 55 H13 5.8628 -0.1803 2.8742 H 1 noname 0.0436 56 H14 6.8708 0.2596 1.4872 H 1 noname 0.0436 57 H15 6.0068 5.5427 -2.6328 H 1 noname 0.0622 58 H16 7.9368 2.1537 0.9382 H 1 noname 0.0643 59 H17 5.0727 5.9767 1.9141 H 1 noname 0.0641 60 H18 1.8286 2.5187 3.4192 H 1 noname 0.1374 61 H19 8.7067 4.3978 0.4632 H 1 noname 0.0635 62 H20 0.5415 5.5769 2.1503 H 1 noname 0.0639 63 H21 0.1615 2.5969 5.1004 H 1 noname 0.0639 64 H22 -1.6565 6.4000 2.7033 H 1 noname 0.0623 65 H23 -2.0435 3.4229 5.6404 H 1 noname 0.0623 66 H24 -2.9586 5.3260 4.4454 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 43 1 6 4 6 2 7 4 44 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 45 1 12 7 9 2 13 7 10 1 14 8 11 1 15 9 12 1 16 9 11 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 1 21 14 17 1 22 14 46 1 23 15 47 1 24 15 48 1 25 15 49 1 26 16 18 1 27 17 19 2 28 17 20 1 29 18 21 1 30 18 22 2 31 19 23 1 32 19 50 1 33 20 24 2 34 20 51 1 35 21 25 1 36 21 26 1 37 22 27 1 38 22 28 1 39 23 29 2 40 23 52 1 41 24 29 1 42 24 53 1 43 25 30 1 44 25 27 2 45 26 54 1 46 26 55 1 47 26 56 1 48 27 31 1 49 28 32 2 50 28 33 1 51 29 57 1 52 30 34 2 53 30 58 1 54 31 35 2 55 31 59 1 56 33 36 1 57 33 60 1 58 34 35 1 59 34 61 1 60 35 37 1 61 36 38 2 62 36 39 1 63 38 40 1 64 38 62 1 65 39 41 2 66 39 63 1 67 40 42 2 68 40 64 1 69 41 42 1 70 41 65 1 71 42 66 1 @SUBSTRUCTURE 1 noname 1