@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439429 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 8.9111 -16.5287 -2.5786 O.2 1 noname -0.2958 2 C1 7.8121 -16.5886 -1.9806 C.2 1 noname 0.0138 3 N1 6.9931 -17.6396 -2.2365 N.3 1 noname -0.0727 4 C2 7.4491 -15.5786 -1.0535 C.2 1 noname -0.0040 5 C3 7.3021 -18.7145 -3.1204 C.3 1 noname 0.0393 6 C4 8.3231 -14.4966 -0.7945 C.2 1 noname 0.0017 7 C5 6.2191 -15.6275 -0.3565 C.2 1 noname -0.0101 8 C6 7.2851 -19.9834 -2.3554 C.2 1 noname -0.0472 9 C7 6.2851 -18.7434 -4.2804 C.3 1 noname -0.0360 10 C8 7.9900 -13.4905 0.1364 C.2 1 noname -0.0533 11 C9 5.8711 -14.6325 0.5724 C.2 1 noname 0.0033 12 C10 6.1181 -20.4124 -1.6874 C.2 1 noname -0.0522 13 C11 8.4450 -20.7834 -2.2783 C.2 1 noname -0.0522 14 C12 6.4160 -17.4944 -5.1633 C.3 1 noname -0.0636 15 N2 8.7910 -12.4265 0.4335 N.3 1 noname 0.0229 16 C13 6.7510 -13.5685 0.8224 C.2 1 noname 0.0462 17 C14 6.1090 -21.6143 -0.9614 C.2 1 noname -0.0592 18 C15 8.4380 -21.9863 -1.5523 C.2 1 noname -0.0592 19 C16 8.4580 -11.4745 1.3325 C.2 1 noname -0.0238 20 C17 10.0009 -12.0875 -0.0444 C.2 1 noname -0.0435 21 N3 6.4300 -12.6055 1.7255 N.2 1 noname -0.2160 22 C18 7.2690 -22.4022 -0.8933 C.2 1 noname -0.0613 23 N4 9.4179 -10.5395 1.4435 N.2 1 noname -0.2058 24 C19 7.2350 -11.5494 2.0145 C.2 1 noname 0.0795 25 C20 10.3839 -10.9125 0.5895 C.2 1 noname 0.0250 26 N5 6.8969 -10.6094 2.9226 N.3 1 noname -0.0882 27 C21 5.6829 -10.6214 3.6606 C.3 1 noname 0.0130 28 C22 5.7809 -9.5604 4.7706 C.3 1 noname -0.0349 29 C23 4.4729 -10.3093 2.7567 C.3 1 noname -0.0349 30 C24 4.4889 -9.5253 5.6016 C.3 1 noname -0.0255 31 C25 3.1789 -10.2763 3.5827 C.3 1 noname -0.0255 32 C26 3.2809 -9.2283 4.7007 C.3 1 noname 0.0542 33 O2 2.0949 -9.2553 5.4837 O.3 1 noname -0.3930 34 H1 6.1401 -17.6705 -1.7784 H 1 noname 0.1320 35 H2 8.2910 -18.5765 -3.5654 H 1 noname 0.0520 36 H3 9.2170 -14.4405 -1.2865 H 1 noname 0.0651 37 H4 5.5621 -16.3915 -0.5165 H 1 noname 0.0631 38 H5 5.2670 -18.7924 -3.8903 H 1 noname 0.0283 39 H6 6.4670 -19.6224 -4.9023 H 1 noname 0.0283 40 H7 4.9801 -14.6865 1.0664 H 1 noname 0.0646 41 H8 5.2700 -19.8453 -1.7283 H 1 noname 0.0626 42 H9 9.3010 -20.4893 -2.7513 H 1 noname 0.0626 43 H10 7.4309 -17.4254 -5.5553 H 1 noname 0.0231 44 H11 6.1920 -16.6014 -4.5793 H 1 noname 0.0231 45 H12 5.7140 -17.5634 -5.9943 H 1 noname 0.0231 46 H13 5.2590 -21.9152 -0.4823 H 1 noname 0.0622 47 H14 9.2829 -22.5573 -1.5023 H 1 noname 0.0622 48 H15 10.5459 -12.5934 -0.7423 H 1 noname 0.0812 49 H16 7.2639 -23.2762 -0.3663 H 1 noname 0.0622 50 H17 11.2598 -10.4124 0.4316 H 1 noname 0.0853 51 H18 7.5359 -9.9004 3.0966 H 1 noname 0.1300 52 H19 5.5469 -11.5993 4.1266 H 1 noname 0.0468 53 H20 5.9478 -8.5784 4.3267 H 1 noname 0.0283 54 H21 6.6178 -9.8003 5.4276 H 1 noname 0.0283 55 H22 4.6179 -9.3423 2.2737 H 1 noname 0.0283 56 H23 4.3769 -11.0763 1.9877 H 1 noname 0.0283 57 H24 4.3479 -10.4893 6.0937 H 1 noname 0.0293 58 H25 4.5698 -8.7483 6.3617 H 1 noname 0.0293 59 H26 2.3429 -10.0273 2.9297 H 1 noname 0.0293 60 H27 3.0058 -11.2602 4.0217 H 1 noname 0.0293 61 H28 3.3928 -8.2373 4.2598 H 1 noname 0.0600 62 H29 1.2759 -9.0602 4.9818 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 35 1 11 6 10 1 12 6 36 1 13 7 11 2 14 7 37 1 15 8 12 2 16 8 13 1 17 9 14 1 18 9 38 1 19 9 39 1 20 10 15 1 21 10 16 2 22 11 16 1 23 11 40 1 24 12 17 1 25 12 41 1 26 13 18 2 27 13 42 1 28 14 43 1 29 14 44 1 30 14 45 1 31 15 19 1 32 15 20 1 33 16 21 1 34 17 22 2 35 17 46 1 36 18 22 1 37 18 47 1 38 19 23 2 39 19 24 1 40 20 25 2 41 20 48 1 42 21 24 2 43 22 49 1 44 23 25 1 45 24 26 1 46 25 50 1 47 26 27 1 48 26 51 1 49 27 28 1 50 27 29 1 51 27 52 1 52 28 30 1 53 28 53 1 54 28 54 1 55 29 31 1 56 29 55 1 57 29 56 1 58 30 32 1 59 30 57 1 60 30 58 1 61 31 32 1 62 31 59 1 63 31 60 1 64 32 33 1 65 32 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1