@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446243 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 10.8031 -8.4247 0.7877 O.3 1 noname -0.3786 2 C1 11.8130 -9.3086 0.3057 C.3 1 noname 0.0599 3 C2 9.5680 -8.4616 0.0767 C.3 1 noname 0.0599 4 C3 11.2649 -10.7436 0.2798 C.3 1 noname 0.0282 5 C4 9.0350 -9.9026 0.0498 C.3 1 noname 0.0282 6 N1 10.0459 -10.7716 -0.4801 N.3 1 noname -0.0760 7 C5 9.9188 -11.5555 -1.6060 C.2 1 noname 0.0951 8 N2 10.9838 -12.3185 -1.9830 N.2 1 noname -0.2142 9 C6 8.7778 -11.6494 -2.4300 C.2 1 noname 0.0314 10 C7 11.0258 -13.1444 -3.0670 C.2 1 noname 0.0836 11 O2 7.5608 -11.0484 -2.3679 O.3 1 noname -0.3453 12 C8 8.8248 -12.4954 -3.5369 C.2 1 noname 0.0991 13 N3 9.9167 -13.2233 -3.8489 N.2 1 noname -0.2241 14 C9 12.1897 -13.8943 -3.3679 C.2 1 noname -0.0142 15 C10 6.8397 -11.5054 -3.4209 C.2 1 noname 0.1153 16 C11 7.5967 -12.4053 -4.1659 C.2 1 noname 0.0961 17 C12 13.3517 -13.7833 -2.5688 C.2 1 noname -0.0259 18 C13 12.2217 -14.7733 -4.4759 C.2 1 noname -0.0424 19 N4 5.5717 -11.2023 -3.7899 N.2 1 noname -0.1953 20 C14 7.0617 -13.0143 -5.3098 C.2 1 noname 0.0040 21 C15 14.5076 -14.5252 -2.8668 C.2 1 noname 0.0061 22 C16 13.3756 -15.5183 -4.7748 C.2 1 noname -0.0154 23 C17 5.0097 -11.7693 -4.8928 C.2 1 noname 0.0141 24 C18 5.7416 -12.6862 -5.6768 C.2 1 noname -0.0165 25 O3 15.6105 -14.4072 -2.0947 O.3 1 noname -0.2846 26 C19 14.5196 -15.3932 -3.9697 C.2 1 noname -0.0259 27 N5 13.3856 -16.3502 -5.8288 N.3 1 noname -0.1526 28 H1 12.6810 -9.2606 0.9618 H 1 noname 0.0580 29 H2 12.1090 -9.0136 -0.7021 H 1 noname 0.0580 30 H3 9.7220 -8.1116 -0.9451 H 1 noname 0.0580 31 H4 8.8450 -7.8136 0.5718 H 1 noname 0.0580 32 H5 11.0519 -11.0565 1.3028 H 1 noname 0.0459 33 H6 12.0419 -11.3975 -0.1161 H 1 noname 0.0459 34 H7 8.1049 -9.9065 -0.5071 H 1 noname 0.0459 35 H8 8.8089 -10.2095 1.0728 H 1 noname 0.0459 36 H9 13.3646 -13.1572 -1.7618 H 1 noname 0.0657 37 H10 11.3986 -14.8763 -5.0728 H 1 noname 0.0646 38 H11 7.6107 -13.6752 -5.8608 H 1 noname 0.0631 39 H12 4.0526 -11.5282 -5.1538 H 1 noname 0.0840 40 H13 5.3176 -13.1092 -6.5027 H 1 noname 0.0639 41 H14 15.5205 -13.7821 -1.3456 H 1 noname 0.2181 42 H15 15.3605 -15.9312 -4.1827 H 1 noname 0.0666 43 H16 14.1815 -16.8642 -6.0347 H 1 noname 0.1242 44 H17 12.5955 -16.4382 -6.3847 H 1 noname 0.1242 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 28 1 5 2 29 1 6 3 5 1 7 3 30 1 8 3 31 1 9 4 6 1 10 4 32 1 11 4 33 1 12 5 6 1 13 5 34 1 14 5 35 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 9 11 1 20 9 12 2 21 10 13 2 22 10 14 1 23 11 15 1 24 12 16 1 25 12 13 1 26 14 17 2 27 14 18 1 28 15 19 1 29 15 16 2 30 16 20 1 31 17 21 1 32 17 36 1 33 18 22 2 34 18 37 1 35 19 23 2 36 20 24 2 37 20 38 1 38 21 25 1 39 21 26 2 40 22 27 1 41 22 26 1 42 23 24 1 43 23 39 1 44 24 40 1 45 25 41 1 46 26 42 1 47 27 43 1 48 27 44 1 @SUBSTRUCTURE 1 noname 1