@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439513 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 17.5543 -7.6372 -3.9912 O.2 1 noname -0.2747 2 C1 17.2482 -6.8672 -4.9291 C.2 1 noname 0.0382 3 N1 16.6402 -5.6672 -4.7520 N.3 1 noname -0.1344 4 N2 17.5282 -7.2332 -6.1960 N.3 1 noname -0.0587 5 C2 16.2392 -5.0633 -3.5961 C.2 1 noname -0.0038 6 C3 18.1601 -8.4621 -6.5179 C.3 1 noname 0.0011 7 C4 15.6272 -3.8043 -3.7430 C.2 1 noname -0.0223 8 C5 16.3821 -5.5882 -2.2931 C.2 1 noname -0.0223 9 C6 18.3190 -8.5770 -8.0378 C.3 1 noname -0.0521 10 C7 15.1652 -3.0873 -2.6271 C.2 1 noname -0.0123 11 C8 15.9201 -4.8732 -1.1751 C.2 1 noname -0.0123 12 C9 15.3021 -3.6122 -1.3221 C.2 1 noname -0.0185 13 C10 14.8300 -2.8962 -0.1951 C.2 1 noname 0.0691 14 N3 14.2350 -1.6772 -0.3331 N.2 1 noname -0.2559 15 N4 14.9530 -3.4021 1.0598 N.2 1 noname -0.2445 16 C11 13.7430 -0.9152 0.6848 C.2 1 noname 0.0758 17 C12 14.4970 -2.7031 2.1218 C.2 1 noname 0.1251 18 N5 13.1710 0.3037 0.3769 N.3 1 noname -0.0776 19 C13 13.8909 -1.4641 1.9768 C.2 1 noname 0.0101 20 N6 14.5329 -3.0091 3.4258 N.3 1 noname 0.0283 21 C14 12.5170 1.1597 1.3349 C.3 1 noname 0.0366 22 C15 13.2009 0.8077 -0.9709 C.3 1 noname 0.0285 23 N7 13.5709 -1.0271 3.2027 N.2 1 noname -0.2078 24 C16 13.9569 -1.9761 4.0827 C.2 1 noname -0.0204 25 C17 15.0959 -4.2030 3.9698 C.3 1 noname -0.0238 26 C18 11.1140 1.5457 0.8269 C.3 1 noname 0.0625 27 C19 13.3559 2.4196 1.6069 C.3 1 noname -0.0469 28 C20 11.7830 1.1557 -1.4438 C.3 1 noname 0.0599 29 C21 13.7608 -1.8571 5.5437 C.3 1 noname 0.1148 30 C22 16.6177 -4.2389 3.7709 C.3 1 noname 0.0594 31 O2 11.1829 2.0437 -0.5058 O.3 1 noname -0.3783 32 O3 14.9827 -2.1520 6.2087 O.3 1 noname -0.3826 33 C23 12.6679 -2.8260 6.0317 C.3 1 noname -0.0292 34 C24 13.3588 -0.4251 5.9487 C.3 1 noname -0.0292 35 O4 17.1436 -5.4148 4.3699 O.3 1 noname -0.3946 36 H1 16.4632 -5.1702 -5.5639 H 1 noname 0.1384 37 H2 17.2861 -6.6342 -6.9179 H 1 noname 0.1323 38 H3 19.1460 -8.5060 -6.0509 H 1 noname 0.0430 39 H4 17.5551 -9.2970 -6.1589 H 1 noname 0.0430 40 H5 15.5121 -3.3993 -4.6739 H 1 noname 0.0639 41 H6 16.8191 -6.4941 -2.1381 H 1 noname 0.0639 42 H7 18.8089 -9.5199 -8.2797 H 1 noname 0.0243 43 H8 17.3390 -8.5490 -8.5147 H 1 noname 0.0243 44 H9 18.9270 -7.7510 -8.4087 H 1 noname 0.0243 45 H10 14.7241 -2.1783 -2.7760 H 1 noname 0.0630 46 H11 16.0391 -5.2851 -0.2482 H 1 noname 0.0630 47 H12 12.3539 0.6727 2.2899 H 1 noname 0.0492 48 H13 13.6279 0.1078 -1.6888 H 1 noname 0.0459 49 H14 13.8059 1.7137 -0.9979 H 1 noname 0.0459 50 H15 14.8998 -4.2799 5.0378 H 1 noname 0.0497 51 H16 14.6498 -5.0699 3.4788 H 1 noname 0.0497 52 H17 10.4720 0.6638 0.8470 H 1 noname 0.0582 53 H18 10.6830 2.3077 1.4770 H 1 noname 0.0582 54 H19 12.9008 2.9917 2.4159 H 1 noname 0.0247 55 H20 14.3648 2.1287 1.9019 H 1 noname 0.0247 56 H21 13.4048 3.0447 0.7160 H 1 noname 0.0247 57 H22 11.1890 0.2448 -1.5228 H 1 noname 0.0580 58 H23 11.8309 1.6387 -2.4197 H 1 noname 0.0580 59 H24 16.8586 -4.2419 2.7080 H 1 noname 0.0580 60 H25 17.0666 -3.3639 4.2419 H 1 noname 0.0580 61 H26 14.9357 -2.0910 7.1857 H 1 noname 0.2114 62 H27 12.5628 -2.7420 7.1137 H 1 noname 0.0264 63 H28 11.7139 -2.5760 5.5648 H 1 noname 0.0264 64 H29 12.9218 -3.8569 5.7858 H 1 noname 0.0264 65 H30 13.2508 -0.3661 7.0317 H 1 noname 0.0264 66 H31 14.1267 0.2808 5.6318 H 1 noname 0.0264 67 H32 12.4098 -0.1551 5.4828 H 1 noname 0.0264 68 H33 18.1155 -5.5088 4.2889 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 36 1 6 4 6 1 7 4 37 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 38 1 12 6 39 1 13 7 10 1 14 7 40 1 15 8 11 2 16 8 41 1 17 9 42 1 18 9 43 1 19 9 44 1 20 10 12 2 21 10 45 1 22 11 12 1 23 11 46 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 1 37 20 25 1 38 21 26 1 39 21 27 1 40 21 47 1 41 22 28 1 42 22 48 1 43 22 49 1 44 23 24 2 45 24 29 1 46 25 30 1 47 25 50 1 48 25 51 1 49 26 31 1 50 26 52 1 51 26 53 1 52 27 54 1 53 27 55 1 54 27 56 1 55 28 31 1 56 28 57 1 57 28 58 1 58 29 32 1 59 29 33 1 60 29 34 1 61 30 35 1 62 30 59 1 63 30 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 34 67 1 71 35 68 1 @SUBSTRUCTURE 1 noname 1