@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446105 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.0627 -4.3384 3.5240 Cl 1 noname -0.0715 2 C1 4.5437 -5.1484 2.1240 C.2 1 noname 0.0331 3 C2 3.3716 -5.9424 2.0761 C.2 1 noname 0.0377 4 C3 5.3356 -5.0094 0.9670 C.2 1 noname 0.0285 5 Cl2 2.3455 -6.1793 3.4092 Cl 1 noname -0.0697 6 C4 3.0175 -6.5764 0.8691 C.2 1 noname -0.0043 7 C5 4.9876 -5.6473 -0.2449 C.2 1 noname 0.0005 8 C6 3.8145 -6.4313 -0.2758 C.2 1 noname -0.0009 9 C7 5.7965 -5.4983 -1.3958 C.2 1 noname 0.0859 10 O1 6.4785 -4.4552 -1.5158 O.2 1 noname -0.2775 11 N1 5.8245 -6.4913 -2.3298 N.3 1 noname -0.1355 12 C8 6.5224 -6.5682 -3.5008 C.2 1 noname 0.0088 13 C9 7.3924 -5.5802 -4.0177 C.2 1 noname -0.0111 14 C10 6.3414 -7.7532 -4.2418 C.2 1 noname -0.0111 15 C11 8.0574 -5.7771 -5.2397 C.2 1 noname 0.0218 16 C12 7.0083 -7.9532 -5.4628 C.2 1 noname 0.0218 17 C13 7.8693 -6.9641 -5.9677 C.2 1 noname 0.0185 18 S1 8.7043 -7.2201 -7.4707 S 1 noname -0.0899 19 O2 9.3533 -5.8530 -7.9616 O.2 1 noname -0.1941 20 O3 7.7772 -8.1281 -8.3897 O.2 1 noname -0.1941 21 N2 9.9713 -8.2751 -7.1376 N.3 1 noname 0.1173 22 C14 11.0123 -7.9100 -6.3736 C.2 1 noname 0.0957 23 N3 11.1822 -6.7169 -5.7815 N.2 1 noname -0.1682 24 C15 12.0962 -8.7080 -6.0545 C.2 1 noname 0.0669 25 O4 12.3072 -6.7189 -5.1124 O.3 1 noname -0.3529 26 C16 12.9062 -7.9229 -5.2504 C.2 1 noname 0.0898 27 C17 14.1832 -8.3079 -4.6484 C.3 1 noname 0.0587 28 H1 6.1836 -4.4373 1.0031 H 1 noname 0.0646 29 H2 2.1735 -7.1503 0.8131 H 1 noname 0.0638 30 H3 3.5274 -6.8993 -1.1368 H 1 noname 0.0631 31 H4 5.2704 -7.2602 -2.1288 H 1 noname 0.1374 32 H5 7.5544 -4.7091 -3.5177 H 1 noname 0.0639 33 H6 5.7193 -8.4842 -3.8927 H 1 noname 0.0639 34 H7 8.6854 -5.0561 -5.5957 H 1 noname 0.0639 35 H8 6.8663 -8.8191 -5.9837 H 1 noname 0.0639 36 H9 9.9442 -9.1671 -7.5126 H 1 noname 0.1523 37 H10 12.2642 -9.6700 -6.3475 H 1 noname 0.0682 38 H11 14.4442 -9.3308 -4.9233 H 1 noname 0.0301 39 H12 14.9642 -7.6318 -4.9993 H 1 noname 0.0301 40 H13 14.1061 -8.2358 -3.5643 H 1 noname 0.0301 @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 28 1 8 6 8 2 9 6 29 1 10 7 9 1 11 7 8 1 12 8 30 1 13 9 10 2 14 9 11 1 15 11 12 1 16 11 31 1 17 12 13 2 18 12 14 1 19 13 15 1 20 13 32 1 21 14 16 2 22 14 33 1 23 15 17 2 24 15 34 1 25 16 17 1 26 16 35 1 27 17 18 1 28 18 19 2 29 18 20 2 30 18 21 1 31 21 22 1 32 21 36 1 33 22 23 2 34 22 24 1 35 23 25 1 36 24 26 2 37 24 37 1 38 25 26 1 39 26 27 1 40 27 38 1 41 27 39 1 42 27 40 1 @SUBSTRUCTURE 1 noname 1