@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439872 73 79 1 SMALL USER_CHARGES @ATOM 1 S1 5.4825 -7.1041 7.1041 S.3 1 noname -0.1999 2 C1 6.4565 -6.2350 5.9611 C.2 1 noname 0.0381 3 C2 4.0883 -6.4271 6.3402 C.2 1 noname 0.0197 4 C3 7.8665 -6.3130 5.9221 C.2 1 noname 0.0010 5 C4 5.7374 -5.4230 5.0671 C.2 1 noname 0.0190 6 C5 4.3593 -5.5510 5.2811 C.2 1 noname 0.0012 7 C6 2.7692 -6.7160 6.7272 C.2 1 noname -0.0230 8 C7 8.5895 -7.1750 6.7873 C.2 1 noname 0.0090 9 C8 8.5455 -5.5099 4.9801 C.2 1 noname -0.0248 10 C9 6.4264 -4.6349 4.1131 C.2 1 noname 0.0055 11 C10 3.2872 -4.9489 4.5881 C.2 1 noname -0.0374 12 C11 1.7041 -6.1130 6.0363 C.2 1 noname -0.0524 13 C12 8.2804 -8.5550 6.8803 C.2 1 noname 0.0537 14 C13 9.6565 -6.6689 7.5633 C.2 1 noname -0.0200 15 C14 7.8364 -4.6818 4.0941 C.2 1 noname -0.0215 16 N1 5.7703 -3.7988 3.2671 N.3 1 noname -0.1347 17 C15 1.9620 -5.2319 4.9692 C.2 1 noname -0.0550 18 O1 7.2783 -9.0870 6.1033 O.3 1 noname -0.1934 19 C16 9.0075 -9.4040 7.7484 C.2 1 noname 0.0217 20 C17 10.3815 -7.5079 8.4244 C.2 1 noname -0.0510 21 C18 5.9122 -3.7777 1.9171 C.2 1 noname 0.1298 22 C19 6.8903 -10.4050 6.1524 C.2 1 noname -0.0514 23 C20 8.6424 -10.7711 7.7994 C.2 1 noname 0.0918 24 C21 10.0575 -8.8700 8.5205 C.2 1 noname -0.0099 25 O2 6.6662 -4.5757 1.3161 O.2 1 noname -0.2757 26 C22 5.1661 -2.7886 1.1310 C.3 1 noname 0.0343 27 N2 5.8392 -10.7800 5.3513 N.3 1 noname -0.1049 28 C23 7.5893 -11.2680 7.0105 C.2 1 noname 0.0683 29 O3 9.2414 -11.5721 8.5515 O.2 1 noname -0.2932 30 C24 3.6440 -2.9286 1.3191 C.3 1 noname 0.0066 31 C25 5.3151 -12.1110 5.2414 C.3 1 noname 0.0286 32 C26 5.1681 -9.8199 4.5224 C.3 1 noname 0.0286 33 N3 2.8989 -2.1285 0.3241 N.3 1 noname -0.3002 34 C27 5.4031 -12.5650 3.7763 C.3 1 noname 0.0599 35 C28 5.2550 -10.2688 3.0563 C.3 1 noname 0.0599 36 C29 1.4638 -2.4715 0.3991 C.3 1 noname 0.0108 37 C30 3.0678 -0.6784 0.5562 C.3 1 noname 0.0108 38 O4 4.7650 -11.6029 2.9373 O.3 1 noname -0.3786 39 C31 0.6687 -1.6683 -0.6408 C.3 1 noname 0.0081 40 C32 2.2647 0.1226 -0.4807 C.3 1 noname 0.0081 41 N4 0.8387 -0.2262 -0.4127 N.3 1 noname -0.3141 42 H1 2.5881 -7.3570 7.4993 H 1 noname 0.0637 43 H2 9.5655 -5.5308 4.9232 H 1 noname 0.0630 44 H3 3.4521 -4.3169 3.8091 H 1 noname 0.0629 45 H4 0.7410 -6.3149 6.3083 H 1 noname 0.0623 46 H5 9.9064 -5.6798 7.5134 H 1 noname 0.0630 47 H6 8.3554 -4.1097 3.4261 H 1 noname 0.0639 48 H7 5.1262 -3.1877 3.6562 H 1 noname 0.1371 49 H8 1.1860 -4.7978 4.4693 H 1 noname 0.0622 50 H9 11.1455 -7.1258 8.9835 H 1 noname 0.0623 51 H10 10.5924 -9.4690 9.1525 H 1 noname 0.0631 52 H11 5.4821 -1.7935 1.4441 H 1 noname 0.0374 53 H12 5.4041 -2.9166 0.0740 H 1 noname 0.0374 54 H13 7.3482 -12.2540 7.0815 H 1 noname 0.0702 55 H14 3.3739 -3.9796 1.1941 H 1 noname 0.0435 56 H15 3.3689 -2.6115 2.3272 H 1 noname 0.0435 57 H16 4.2660 -12.1020 5.5424 H 1 noname 0.0459 58 H17 5.8341 -12.8440 5.8545 H 1 noname 0.0459 59 H18 4.1180 -9.7728 4.8134 H 1 noname 0.0459 60 H19 5.5840 -8.8147 4.5974 H 1 noname 0.0459 61 H20 4.9070 -13.5300 3.6614 H 1 noname 0.0580 62 H21 6.4501 -12.6650 3.4884 H 1 noname 0.0580 63 H22 6.2941 -10.2278 2.7243 H 1 noname 0.0580 64 H23 4.6550 -9.6037 2.4343 H 1 noname 0.0580 65 H24 1.3307 -3.5345 0.1902 H 1 noname 0.0443 66 H25 1.0747 -2.2554 1.3962 H 1 noname 0.0443 67 H26 4.1169 -0.4033 0.4522 H 1 noname 0.0443 68 H27 2.7278 -0.4133 1.5592 H 1 noname 0.0443 69 H28 -0.3893 -1.9183 -0.5537 H 1 noname 0.0441 70 H29 1.0127 -1.9263 -1.6428 H 1 noname 0.0441 71 H30 2.6477 -0.0892 -1.4797 H 1 noname 0.0441 72 H31 2.3787 1.1877 -0.2767 H 1 noname 0.0441 73 H32 0.5326 -0.0382 0.5443 H 1 noname 0.1223 @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 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 16 48 1 31 17 49 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 50 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 51 1 44 26 30 1 45 26 52 1 46 26 53 1 47 27 31 1 48 27 32 1 49 28 54 1 50 30 33 1 51 30 55 1 52 30 56 1 53 31 34 1 54 31 57 1 55 31 58 1 56 32 35 1 57 32 59 1 58 32 60 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 61 1 63 34 62 1 64 35 38 1 65 35 63 1 66 35 64 1 67 36 39 1 68 36 65 1 69 36 66 1 70 37 40 1 71 37 67 1 72 37 68 1 73 39 41 1 74 39 69 1 75 39 70 1 76 40 41 1 77 40 71 1 78 40 72 1 79 41 73 1 @SUBSTRUCTURE 1 noname 1