@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443944 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 7.7348 -5.6448 2.3420 O.3 1 noname -0.3618 2 C1 8.8388 -4.8937 2.5871 C.2 1 noname 0.0594 3 C2 6.9857 -4.9178 1.4750 C.2 1 noname 0.0982 4 C3 9.9438 -5.1437 3.4112 C.2 1 noname 0.0951 5 C4 8.7987 -3.6937 1.8811 C.2 1 noname 0.1151 6 C5 7.6117 -3.7087 1.1681 C.2 1 noname 0.1034 7 C6 5.7436 -5.2148 0.8960 C.2 1 noname 0.0220 8 N1 10.9108 -4.1856 3.4742 N.2 1 noname -0.2067 9 N2 9.9848 -6.3067 4.1113 N.3 1 noname 0.0181 10 N3 9.7848 -2.7726 1.9661 N.2 1 noname -0.2096 11 N4 7.0516 -2.8096 0.3231 N.2 1 noname -0.2134 12 C7 5.1655 -4.2757 0.0180 C.2 1 noname -0.0070 13 C8 10.8498 -3.0235 2.7702 C.2 1 noname 0.0652 14 C9 10.9528 -6.7137 4.9754 C.2 1 noname -0.0243 15 C10 5.8465 -3.0695 -0.2548 C.2 1 noname 0.0088 16 C11 12.3268 -6.4476 4.8054 C.2 1 noname -0.0297 17 C12 10.5478 -7.4917 6.0735 C.2 1 noname -0.0297 18 C13 13.2809 -6.8996 5.7356 C.2 1 noname 0.0324 19 C14 11.4848 -7.9747 7.0016 C.2 1 noname 0.0324 20 O2 14.5739 -6.5456 5.4576 O.3 1 noname -0.2649 21 C15 12.8538 -7.6546 6.8537 C.2 1 noname 0.0261 22 O3 11.0127 -8.7317 8.0297 O.3 1 noname -0.2649 23 C16 15.6909 -6.8495 6.2937 C.3 1 noname 0.0424 24 O4 13.7578 -8.0886 7.7737 O.3 1 noname -0.2614 25 C17 11.4707 -10.0788 8.1818 C.3 1 noname 0.0424 26 C18 13.6988 -7.5735 9.1068 C.3 1 noname 0.0425 27 H1 5.2675 -6.0918 1.1071 H 1 noname 0.0651 28 H2 9.2127 -6.8887 4.0224 H 1 noname 0.1358 29 H3 4.2624 -4.4666 -0.4168 H 1 noname 0.0639 30 H4 11.6028 -2.3395 2.8483 H 1 noname 0.1062 31 H5 5.4324 -2.3865 -0.8908 H 1 noname 0.0839 32 H6 12.6448 -5.9166 3.9944 H 1 noname 0.0668 33 H7 9.5597 -7.7167 6.1996 H 1 noname 0.0668 34 H8 16.5929 -6.4465 5.8337 H 1 noname 0.0535 35 H9 15.5648 -6.3915 7.2758 H 1 noname 0.0535 36 H10 15.8039 -7.9296 6.3987 H 1 noname 0.0535 37 H11 10.9286 -10.5418 9.0069 H 1 noname 0.0535 38 H12 11.2776 -10.6477 7.2708 H 1 noname 0.0535 39 H13 12.5367 -10.1067 8.4058 H 1 noname 0.0535 40 H14 14.5088 -8.0135 9.6869 H 1 noname 0.0535 41 H15 13.8217 -6.4894 9.0959 H 1 noname 0.0535 42 H16 12.7507 -7.8255 9.5819 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 27 1 14 8 13 2 15 9 14 1 16 9 28 1 17 10 13 1 18 11 15 2 19 12 15 1 20 12 29 1 21 13 30 1 22 14 16 2 23 14 17 1 24 15 31 1 25 16 18 1 26 16 32 1 27 17 19 2 28 17 33 1 29 18 20 1 30 18 21 2 31 19 22 1 32 19 21 1 33 20 23 1 34 21 24 1 35 22 25 1 36 23 34 1 37 23 35 1 38 23 36 1 39 24 26 1 40 25 37 1 41 25 38 1 42 25 39 1 43 26 40 1 44 26 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1