@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4031 66 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.5589 -0.2684 1.7013 Cl 1 noname -0.0823 2 C1 -3.9839 0.2786 1.4153 C.2 1 noname -0.0017 3 C2 -2.8849 -0.5193 1.7924 C.2 1 noname -0.0070 4 C3 -3.7720 1.5387 0.8114 C.2 1 noname -0.0189 5 C4 -1.5859 -0.0343 1.5585 C.2 1 noname -0.0520 6 C5 -2.4650 2.0098 0.5784 C.2 1 noname -0.0217 7 N1 -0.3959 -0.5872 1.8496 N.3 1 noname 0.0017 8 C6 -1.3720 1.2068 0.9595 C.2 1 noname 0.0000 9 C7 0.5730 0.2598 1.4446 C.2 1 noname -0.0131 10 C8 -0.2000 -1.8452 2.4857 C.3 1 noname -0.0530 11 C9 0.0080 1.4078 0.8735 C.2 1 noname 0.0380 12 S1 2.2610 -0.0331 1.7047 S.3 1 noname -0.0499 13 C10 0.6889 2.5369 0.3586 C.2 1 noname 0.1022 14 S2 2.3780 0.0569 3.7699 S.3 1 noname -0.0499 15 O1 0.0168 3.5161 -0.0413 O.2 1 noname -0.2736 16 N2 2.0499 2.5710 0.3226 N.3 1 noname -0.1375 17 C11 2.7599 1.7330 3.9920 C.2 1 noname -0.0131 18 C12 2.8559 3.5852 -0.0982 C.2 1 noname -0.0222 19 N3 4.0009 2.2271 3.8191 N.3 1 noname 0.0017 20 C13 1.8638 2.7631 4.3071 C.2 1 noname 0.0380 21 C14 2.5018 4.5443 -1.0752 C.2 1 noname -0.0361 22 C15 4.1468 3.6432 0.4658 C.2 1 noname -0.0361 23 C16 3.9508 3.5613 3.9882 C.2 1 noname -0.0520 24 C17 5.1399 1.4311 3.5091 C.3 1 noname -0.0530 25 C18 2.6357 3.9283 4.2811 C.2 1 noname 0.0000 26 C19 0.4827 2.6472 4.5832 C.2 1 noname 0.1022 27 C20 3.4038 5.5574 -1.4451 C.2 1 noname -0.0544 28 C21 5.0488 4.6563 0.1008 C.2 1 noname -0.0544 29 C22 4.9688 4.5274 3.8922 C.2 1 noname -0.0070 30 C23 2.2996 5.2804 4.4802 C.2 1 noname -0.0217 31 O2 -0.1733 3.6823 4.8442 O.2 1 noname -0.2736 32 N4 -0.1244 1.4292 4.6072 N.3 1 noname -0.1375 33 C24 4.6748 5.6184 -0.8520 C.2 1 noname -0.0620 34 C25 4.6387 5.8855 4.0843 C.2 1 noname -0.0017 35 C26 3.3086 6.2565 4.3782 C.2 1 noname -0.0189 36 C27 -1.4325 1.1753 4.8783 C.2 1 noname -0.0222 37 Cl2 5.8397 7.0695 3.9564 Cl 1 noname -0.0823 38 C28 -1.7325 -0.0077 5.5834 C.2 1 noname -0.0361 39 C29 -2.4936 2.0004 4.4453 C.2 1 noname -0.0361 40 C30 -3.0647 -0.3506 5.8705 C.2 1 noname -0.0544 41 C31 -3.8267 1.6604 4.7344 C.2 1 noname -0.0544 42 C32 -4.1118 0.4853 5.4495 C.2 1 noname -0.0620 43 H1 -3.0220 -1.4293 2.2365 H 1 noname 0.0658 44 H2 -4.5651 2.1217 0.5404 H 1 noname 0.0638 45 H3 -2.3220 2.9218 0.1455 H 1 noname 0.0630 46 H4 -0.6590 -2.6322 1.8857 H 1 noname 0.0436 47 H5 -0.6651 -1.8322 3.4728 H 1 noname 0.0436 48 H6 0.8599 -2.0712 2.6028 H 1 noname 0.0436 49 H7 2.5049 1.7951 0.6757 H 1 noname 0.1374 50 H8 1.5887 4.5083 -1.5281 H 1 noname 0.0639 51 H9 4.4328 2.9462 1.1539 H 1 noname 0.0639 52 H10 4.9748 0.9052 2.5672 H 1 noname 0.0436 53 H11 5.2958 0.6982 4.3032 H 1 noname 0.0436 54 H12 6.0418 2.0362 3.4151 H 1 noname 0.0436 55 H13 3.1348 6.2475 -2.1471 H 1 noname 0.0623 56 H14 5.9749 4.6934 0.5279 H 1 noname 0.0623 57 H15 5.9258 4.2474 3.6763 H 1 noname 0.0658 58 H16 1.3415 5.5604 4.6902 H 1 noname 0.0630 59 H17 0.4395 0.6572 4.4613 H 1 noname 0.1374 60 H18 5.3288 6.3556 -1.1180 H 1 noname 0.0622 61 H19 3.0666 7.2396 4.5143 H 1 noname 0.0638 62 H20 -0.9786 -0.6237 5.8915 H 1 noname 0.0639 63 H21 -2.3016 2.8454 3.9063 H 1 noname 0.0639 64 H22 -3.2718 -1.2086 6.3825 H 1 noname 0.0623 65 H23 -4.5869 2.2615 4.4155 H 1 noname 0.0623 66 H24 -5.0799 0.2374 5.6576 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 1 13 7 10 1 14 8 11 1 15 9 12 1 16 9 11 2 17 10 46 1 18 10 47 1 19 10 48 1 20 11 13 1 21 12 14 1 22 13 15 2 23 13 16 1 24 14 17 1 25 16 18 1 26 16 49 1 27 17 19 1 28 17 20 2 29 18 21 2 30 18 22 1 31 19 23 1 32 19 24 1 33 20 25 1 34 20 26 1 35 21 27 1 36 21 50 1 37 22 28 2 38 22 51 1 39 23 29 1 40 23 25 2 41 24 52 1 42 24 53 1 43 24 54 1 44 25 30 1 45 26 31 2 46 26 32 1 47 27 33 2 48 27 55 1 49 28 33 1 50 28 56 1 51 29 34 2 52 29 57 1 53 30 35 2 54 30 58 1 55 32 36 1 56 32 59 1 57 33 60 1 58 34 37 1 59 34 35 1 60 35 61 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