@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4036 66 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.4963 -0.8957 2.5990 Cl 1 noname -0.0728 2 C1 -2.8894 0.4562 1.7811 C.2 1 noname 0.0067 3 C2 -1.5125 0.6713 1.5272 C.2 1 noname -0.0339 4 C3 -3.8154 1.4243 1.3392 C.2 1 noname -0.0173 5 N1 -0.4116 -0.0545 1.8292 N.3 1 noname 0.0068 6 C4 -1.0896 1.8283 0.8603 C.2 1 noname 0.0046 7 C5 -3.3845 2.5793 0.6633 C.2 1 noname -0.0425 8 C6 0.6782 0.6025 1.3793 C.2 1 noname -0.0132 9 C7 -0.3606 -1.2994 2.5223 C.3 1 noname -0.0518 10 C8 0.3042 1.8034 0.7683 C.2 1 noname 0.0383 11 C9 -2.0176 2.7923 0.4213 C.2 1 noname -0.0296 12 S1 2.3041 0.0566 1.6353 S.3 1 noname -0.0503 13 C10 1.1571 2.7964 0.2314 C.2 1 noname 0.1020 14 S2 2.5241 0.1246 3.6933 S.3 1 noname -0.0503 15 O1 0.6521 3.8554 -0.2065 O.2 1 noname -0.2736 16 N2 2.5090 2.6304 0.2284 N.3 1 noname -0.1376 17 C11 3.0000 1.7777 3.9154 C.2 1 noname -0.0132 18 C12 3.4549 3.5115 -0.2014 C.2 1 noname -0.0222 19 N3 4.2769 2.1997 3.8515 N.3 1 noname 0.0068 20 C13 2.1260 2.8517 4.0774 C.2 1 noname 0.0383 21 C14 4.7118 3.4555 0.4325 C.2 1 noname -0.0361 22 C15 3.2669 4.4355 -1.2543 C.2 1 noname -0.0361 23 C16 4.2919 3.5527 3.9735 C.2 1 noname -0.0339 24 C17 5.3298 1.2538 3.6636 C.3 1 noname -0.0518 25 C18 2.9569 3.9747 4.1085 C.2 1 noname 0.0046 26 C19 0.7169 2.7478 4.1595 C.2 1 noname 0.1020 27 C20 5.7467 4.3286 0.0566 C.2 1 noname -0.0544 28 C21 4.2998 5.3096 -1.6322 C.2 1 noname -0.0544 29 C22 5.3368 4.5148 3.9805 C.2 1 noname 0.0067 30 C23 2.6358 5.3377 4.2636 C.2 1 noname -0.0296 31 O2 0.2069 1.6058 4.2346 O.2 1 noname -0.2736 32 N4 -0.0860 3.8438 4.1046 N.3 1 noname -0.1376 33 C24 5.5387 5.2606 -0.9732 C.2 1 noname -0.0620 34 Cl2 6.9877 4.1688 3.8356 Cl 1 noname -0.0728 35 C25 5.0047 5.8788 4.1216 C.2 1 noname -0.0173 36 C26 3.6687 6.2868 4.2627 C.2 1 noname -0.0425 37 C27 -1.4460 3.8758 4.1126 C.2 1 noname -0.0222 38 C28 -2.0641 4.9088 3.3807 C.2 1 noname -0.0361 39 C29 -2.2590 2.9669 4.8266 C.2 1 noname -0.0361 40 C30 -3.4641 5.0229 3.3417 C.2 1 noname -0.0544 41 C31 -3.6600 3.0769 4.7867 C.2 1 noname -0.0544 42 C32 -4.2631 4.1040 4.0418 C.2 1 noname -0.0620 43 H1 -4.8155 1.2993 1.5103 H 1 noname 0.0638 44 H2 -4.0676 3.2714 0.3534 H 1 noname 0.0623 45 H3 -0.9397 -2.0483 1.9803 H 1 noname 0.0436 46 H4 -0.7697 -1.1764 3.5263 H 1 noname 0.0436 47 H5 0.6612 -1.6683 2.6153 H 1 noname 0.0436 48 H6 -1.7157 3.6374 -0.0605 H 1 noname 0.0629 49 H7 2.8440 1.8145 0.6205 H 1 noname 0.1374 50 H8 4.8768 2.7796 1.1786 H 1 noname 0.0639 51 H9 2.3788 4.4746 -1.7542 H 1 noname 0.0639 52 H10 5.1508 0.6879 2.7477 H 1 noname 0.0436 53 H11 5.3458 0.5589 4.5056 H 1 noname 0.0436 54 H12 6.3107 1.7009 3.5826 H 1 noname 0.0436 55 H13 6.6486 4.2856 0.5317 H 1 noname 0.0623 56 H14 4.1497 5.9786 -2.3881 H 1 noname 0.0623 57 H15 1.6768 5.6537 4.3847 H 1 noname 0.0629 58 H16 0.3498 4.6918 3.9646 H 1 noname 0.1374 59 H17 6.2876 5.8976 -1.2451 H 1 noname 0.0622 60 H18 5.7356 6.5928 4.1286 H 1 noname 0.0638 61 H19 3.4476 7.2768 4.3717 H 1 noname 0.0623 62 H20 -1.4932 5.5808 2.8657 H 1 noname 0.0639 63 H21 -1.8371 2.2220 5.3807 H 1 noname 0.0639 64 H22 -3.9001 5.7709 2.8018 H 1 noname 0.0623 65 H23 -4.2381 2.4120 5.3008 H 1 noname 0.0623 66 H24 -5.2801 4.1840 4.0128 H 1 noname 0.0622 @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 4 43 1 8 5 8 1 9 5 9 1 10 6 10 1 11 6 11 2 12 7 11 1 13 7 44 1 14 8 12 1 15 8 10 2 16 9 45 1 17 9 46 1 18 9 47 1 19 10 13 1 20 11 48 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 1 52 29 35 2 53 30 36 2 54 30 57 1 55 32 37 1 56 32 58 1 57 33 59 1 58 35 36 1 59 35 60 1 60 36 61 1 61 37 38 2 62 37 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