@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444090 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 5.5038 -26.2852 3.1932 O.3 1 noname -0.3542 2 C1 4.5197 -25.4611 2.7382 C.2 1 noname 0.1187 3 C2 6.2758 -25.5321 4.0002 C.2 1 noname 0.0477 4 N1 4.6656 -24.2170 3.2463 N.2 1 noname -0.1894 5 C3 3.4936 -25.8721 1.8542 C.2 1 noname 0.0080 6 C4 5.7507 -24.2500 4.0283 C.2 1 noname 0.0274 7 C5 7.4248 -25.8641 4.7323 C.2 1 noname 0.0064 8 C6 2.4775 -25.0050 1.3932 C.2 1 noname 0.0683 9 C7 3.4615 -27.2061 1.3922 C.2 1 noname 0.0165 10 C8 6.3507 -23.2389 4.7904 C.2 1 noname -0.0023 11 C9 8.0578 -24.8670 5.5154 C.2 1 noname -0.0084 12 N2 1.5284 -25.4670 0.5462 N.2 1 noname -0.2529 13 N3 2.3834 -23.7139 1.7483 N.3 1 noname -0.1095 14 C10 2.4664 -27.6751 0.5052 C.2 1 noname -0.0273 15 C11 7.5068 -23.5588 5.5315 C.2 1 noname -0.0366 16 N4 9.1778 -25.1629 6.2465 N.3 1 noname -0.1323 17 C12 1.4903 -26.7430 0.0983 C.2 1 noname 0.0295 18 C13 2.4504 -29.0181 0.0412 C.2 1 noname 0.0130 19 C14 9.4928 -26.4750 6.7016 C.3 1 noname 0.0031 20 C15 10.1438 -24.1898 6.6315 C.3 1 noname 0.0031 21 C16 3.3364 -30.0491 0.3453 C.2 1 noname 0.0297 22 C17 1.5493 -29.6201 -0.8317 C.2 1 noname -0.0662 23 C18 10.6578 -26.2899 7.6766 C.3 1 noname -0.0388 24 C19 11.3118 -24.9918 7.2106 C.3 1 noname -0.0388 25 N5 2.9733 -31.1632 -0.3096 N.2 1 noname -0.2932 26 N6 1.9123 -30.9011 -1.0076 N.3 1 noname -0.0213 27 C20 1.2422 -31.8451 -1.8366 C.3 1 noname -0.0220 28 C21 2.1822 -32.3441 -2.9477 C.3 1 noname -0.0199 29 C22 0.7542 -33.0422 -1.0015 C.3 1 noname -0.0199 30 C23 1.4771 -33.4182 -3.7887 C.3 1 noname -0.0030 31 C24 0.1031 -34.0892 -1.9175 C.3 1 noname -0.0030 32 N7 1.0611 -34.5422 -2.9366 N.3 1 noname -0.3165 33 H1 7.7928 -26.8151 4.6924 H 1 noname 0.0667 34 H2 4.1865 -27.8511 1.7113 H 1 noname 0.0638 35 H3 5.9607 -22.2968 4.8094 H 1 noname 0.0646 36 H4 1.6613 -23.1709 1.3973 H 1 noname 0.1258 37 H5 3.0354 -23.3239 2.3513 H 1 noname 0.1258 38 H6 7.9457 -22.8277 6.0915 H 1 noname 0.0640 39 H7 0.7413 -27.0110 -0.5407 H 1 noname 0.0846 40 H8 9.8028 -27.1010 5.8635 H 1 noname 0.0434 41 H9 8.6467 -26.9300 7.2206 H 1 noname 0.0434 42 H10 9.7318 -23.5288 7.3956 H 1 noname 0.0434 43 H11 10.4858 -23.6068 5.7746 H 1 noname 0.0434 44 H12 4.1434 -29.9811 0.9664 H 1 noname 0.0863 45 H13 0.7473 -29.1701 -1.2737 H 1 noname 0.0816 46 H14 10.2747 -26.1659 8.6907 H 1 noname 0.0280 47 H15 11.3538 -27.1279 7.6337 H 1 noname 0.0280 48 H16 11.7908 -24.4647 8.0367 H 1 noname 0.0280 49 H17 12.0378 -25.2068 6.4256 H 1 noname 0.0280 50 H18 0.3732 -31.3801 -2.3086 H 1 noname 0.0527 51 H19 3.0823 -32.7721 -2.5036 H 1 noname 0.0299 52 H20 2.4642 -31.5090 -3.5897 H 1 noname 0.0299 53 H21 1.5992 -33.4971 -0.4825 H 1 noname 0.0299 54 H22 0.0261 -32.7001 -0.2664 H 1 noname 0.0299 55 H23 0.6070 -32.9851 -4.2847 H 1 noname 0.0428 56 H24 2.1681 -33.7862 -4.5477 H 1 noname 0.0428 57 H25 -0.7769 -33.6601 -2.3985 H 1 noname 0.0428 58 H26 -0.2058 -34.9442 -1.3155 H 1 noname 0.0428 59 H27 0.5670 -35.2062 -3.5376 H 1 noname 0.1222 @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 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 33 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 34 1 17 10 15 2 18 10 35 1 19 11 16 1 20 11 15 1 21 12 17 2 22 13 36 1 23 13 37 1 24 14 18 1 25 14 17 1 26 15 38 1 27 16 19 1 28 16 20 1 29 17 39 1 30 18 21 1 31 18 22 2 32 19 23 1 33 19 40 1 34 19 41 1 35 20 24 1 36 20 42 1 37 20 43 1 38 21 25 2 39 21 44 1 40 22 26 1 41 22 45 1 42 23 24 1 43 23 46 1 44 23 47 1 45 24 48 1 46 24 49 1 47 25 26 1 48 26 27 1 49 27 28 1 50 27 29 1 51 27 50 1 52 28 30 1 53 28 51 1 54 28 52 1 55 29 31 1 56 29 53 1 57 29 54 1 58 30 32 1 59 30 55 1 60 30 56 1 61 31 32 1 62 31 57 1 63 31 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1