@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443962 70 74 1 SMALL USER_CHARGES @ATOM 1 S1 32.5411 -5.5413 4.8134 S 1 noname -0.0613 2 O1 32.7221 -4.2812 3.8604 O.2 1 noname -0.1932 3 O2 33.7411 -6.3952 5.4104 O.2 1 noname -0.1932 4 N1 31.3841 -6.5672 4.1414 N.3 1 noname 0.0110 5 C1 31.6781 -4.8952 6.2534 C.3 1 noname 0.0604 6 C2 31.3680 -7.9572 4.4415 C.3 1 noname 0.0294 7 C3 30.3280 -6.0392 3.3525 C.3 1 noname 0.0294 8 C4 30.0170 -8.3192 5.0805 C.3 1 noname 0.0173 9 C5 28.9819 -6.4032 4.0045 C.3 1 noname 0.0173 10 N2 28.9609 -7.8081 4.2656 N.3 1 noname -0.1357 11 C6 28.0208 -8.6231 3.7166 C.2 1 noname -0.0436 12 C7 26.6528 -8.4100 3.9697 C.2 1 noname -0.0377 13 C8 28.4098 -9.6870 2.8816 C.2 1 noname -0.0764 14 C9 25.6707 -9.2460 3.3947 C.2 1 noname -0.0009 15 C10 27.4428 -10.5260 2.3067 C.2 1 noname -0.0477 16 O3 24.3306 -9.0799 3.6107 O.3 1 noname -0.2731 17 C11 26.0757 -10.3059 2.5527 C.2 1 noname -0.0331 18 C12 23.7966 -7.9829 4.3558 C.3 1 noname 0.0424 19 N3 25.1806 -11.1549 1.9948 N.3 1 noname 0.0296 20 C13 24.3096 -10.8258 1.0138 C.2 1 noname 0.0579 21 N4 24.2475 -9.5888 0.4589 N.2 1 noname -0.2163 22 N5 23.4615 -11.7838 0.5709 N.2 1 noname -0.2341 23 C14 23.3575 -9.2768 -0.5170 C.2 1 noname 0.0222 24 C15 22.5464 -11.5428 -0.3970 C.2 1 noname -0.0028 25 C16 23.3104 -7.9777 -1.0730 C.2 1 noname 0.0179 26 C17 22.4534 -10.2667 -0.9760 C.2 1 noname -0.0070 27 N6 24.1633 -6.9967 -0.6989 N.3 1 noname -0.1295 28 C18 22.3473 -7.6747 -2.0529 C.2 1 noname -0.0375 29 C19 21.5043 -9.9577 -1.9689 C.2 1 noname -0.0500 30 C20 25.5703 -7.0876 -0.8779 C.3 1 noname 0.0114 31 C21 21.4513 -8.6586 -2.5009 C.2 1 noname -0.0508 32 C22 26.0153 -6.0006 -1.8709 C.3 1 noname -0.0374 33 C23 26.2812 -6.8786 0.4681 C.3 1 noname -0.0374 34 C24 27.5392 -6.0456 -2.0688 C.3 1 noname -0.0518 35 C25 27.8032 -6.9476 0.2721 C.3 1 noname -0.0518 36 C26 28.2612 -5.8715 -0.7227 C.3 1 noname -0.0532 37 H1 31.3940 -5.7222 6.9045 H 1 noname 0.0440 38 H2 32.3350 -4.2152 6.7945 H 1 noname 0.0440 39 H3 30.7840 -4.3612 5.9335 H 1 noname 0.0440 40 H4 31.4940 -8.5252 3.5185 H 1 noname 0.0458 41 H5 32.1740 -8.2142 5.1285 H 1 noname 0.0458 42 H6 30.3770 -6.4722 2.3535 H 1 noname 0.0458 43 H7 30.4119 -4.9551 3.2765 H 1 noname 0.0458 44 H8 29.9569 -7.8561 6.0676 H 1 noname 0.0448 45 H9 29.9549 -9.4031 5.2046 H 1 noname 0.0448 46 H10 28.8859 -5.8651 4.9486 H 1 noname 0.0448 47 H11 28.1689 -6.0921 3.3446 H 1 noname 0.0448 48 H12 26.3737 -7.6409 4.5787 H 1 noname 0.0667 49 H13 29.3988 -9.8510 2.6917 H 1 noname 0.0639 50 H14 27.7377 -11.2960 1.7047 H 1 noname 0.0640 51 H15 24.1536 -8.0139 5.3868 H 1 noname 0.0535 52 H16 24.0836 -7.0368 3.8948 H 1 noname 0.0535 53 H17 22.7096 -8.0579 4.3588 H 1 noname 0.0535 54 H18 25.1766 -12.0729 2.3048 H 1 noname 0.1374 55 H19 21.9234 -12.2957 -0.6960 H 1 noname 0.0847 56 H20 23.7903 -6.1526 -0.3999 H 1 noname 0.1285 57 H21 22.3053 -6.7366 -2.4529 H 1 noname 0.0640 58 H22 20.8513 -10.6676 -2.3029 H 1 noname 0.0630 59 H23 25.8562 -8.0656 -1.2769 H 1 noname 0.0468 60 H24 20.7612 -8.4306 -3.2178 H 1 noname 0.0623 61 H25 25.7302 -5.0185 -1.4918 H 1 noname 0.0282 62 H26 25.5262 -6.1666 -2.8318 H 1 noname 0.0282 63 H27 26.0102 -5.9065 0.8851 H 1 noname 0.0282 64 H28 25.9742 -7.6586 1.1611 H 1 noname 0.0282 65 H29 27.8192 -7.0036 -2.5087 H 1 noname 0.0267 66 H30 27.8372 -5.2435 -2.7447 H 1 noname 0.0267 67 H31 28.0752 -7.9345 -0.1057 H 1 noname 0.0267 68 H32 28.2992 -6.7875 1.2272 H 1 noname 0.0267 69 H33 28.0401 -4.8835 -0.3167 H 1 noname 0.0266 70 H34 29.3371 -5.9575 -0.8777 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 37 1 8 5 38 1 9 5 39 1 10 6 8 1 11 6 40 1 12 6 41 1 13 7 9 1 14 7 42 1 15 7 43 1 16 8 10 1 17 8 44 1 18 8 45 1 19 9 10 1 20 9 46 1 21 9 47 1 22 10 11 1 23 11 12 2 24 11 13 1 25 12 14 1 26 12 48 1 27 13 15 2 28 13 49 1 29 14 16 1 30 14 17 2 31 15 17 1 32 15 50 1 33 16 18 1 34 17 19 1 35 18 51 1 36 18 52 1 37 18 53 1 38 19 20 1 39 19 54 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 23 25 2 45 23 26 1 46 24 26 1 47 24 55 1 48 25 27 1 49 25 28 1 50 26 29 2 51 27 30 1 52 27 56 1 53 28 31 2 54 28 57 1 55 29 31 1 56 29 58 1 57 30 32 1 58 30 33 1 59 30 59 1 60 31 60 1 61 32 34 1 62 32 61 1 63 32 62 1 64 33 35 1 65 33 63 1 66 33 64 1 67 34 36 1 68 34 65 1 69 34 66 1 70 35 36 1 71 35 67 1 72 35 68 1 73 36 69 1 74 36 70 1 @SUBSTRUCTURE 1 noname 1