@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443175 55 59 1 SMALL USER_CHARGES @ATOM 1 S1 7.8191 -15.4083 1.9733 S.3 1 noname -0.1496 2 C1 7.2491 -13.7673 1.9133 C.2 1 noname 0.1124 3 C2 9.1420 -14.8742 0.9974 C.2 1 noname 0.0470 4 N1 8.0090 -12.9103 1.2114 N.2 1 noname -0.1907 5 N2 6.1260 -13.3242 2.5164 N.3 1 noname -0.0921 6 C3 9.0800 -13.5182 0.6884 C.2 1 noname 0.0369 7 C4 10.2020 -15.6681 0.5344 C.2 1 noname 0.0037 8 C5 5.2820 -14.0831 3.2484 C.2 1 noname 0.1408 9 C6 10.0759 -12.9202 -0.0944 C.2 1 noname -0.0039 10 C7 11.2299 -15.0961 -0.2584 C.2 1 noname -0.0242 11 O1 5.4539 -15.3070 3.4425 O.2 1 noname -0.2727 12 C8 4.1060 -13.4451 3.8395 C.3 1 noname 0.0406 13 C9 11.1429 -13.7111 -0.5624 C.2 1 noname -0.0269 14 C10 12.3188 -15.8880 -0.7363 C.2 1 noname -0.0067 15 C11 4.2099 -12.1421 4.6445 C.3 1 noname -0.0043 16 C12 3.9119 -13.4650 5.3585 C.3 1 noname -0.0339 17 C13 13.6148 -15.3469 -0.9023 C.2 1 noname 0.0086 18 C14 12.1578 -17.2549 -1.0673 C.2 1 noname -0.0297 19 C15 3.1889 -11.0921 4.5405 C.2 1 noname -0.0523 20 N3 14.6367 -16.1139 -1.3562 N.2 1 noname -0.2509 21 C16 13.2327 -18.0259 -1.5352 C.2 1 noname -0.0233 22 C17 2.8179 -10.5880 3.2806 C.2 1 noname -0.0533 23 C18 2.5799 -10.5790 5.7015 C.2 1 noname -0.0533 24 C19 14.4887 -17.4208 -1.6752 C.2 1 noname -0.0044 25 C20 1.8398 -9.5840 3.1817 C.2 1 noname -0.0512 26 C21 1.6009 -9.5760 5.6006 C.2 1 noname -0.0512 27 C22 1.2228 -9.0709 4.3407 C.2 1 noname -0.0480 28 C23 0.1888 -8.0219 4.2488 C.3 1 noname 0.0228 29 N4 0.5887 -6.7889 4.9648 N.3 1 noname -0.3050 30 C24 1.6516 -6.0648 4.2388 C.3 1 noname -0.0133 31 C25 -0.5802 -5.9039 5.1199 C.3 1 noname -0.0133 32 H1 5.9100 -12.3842 2.4174 H 1 noname 0.1394 33 H2 10.2229 -16.6561 0.7905 H 1 noname 0.0644 34 H3 10.0289 -11.9271 -0.3234 H 1 noname 0.0646 35 H4 3.2399 -13.6631 3.2135 H 1 noname 0.0404 36 H5 11.8538 -13.2640 -1.1423 H 1 noname 0.0629 37 H6 5.1799 -11.6690 4.8056 H 1 noname 0.0360 38 H7 2.9239 -13.6670 5.7715 H 1 noname 0.0281 39 H8 4.6669 -13.9110 6.0065 H 1 noname 0.0281 40 H9 13.8057 -14.3709 -0.6712 H 1 noname 0.0845 41 H10 11.2438 -17.7029 -0.9812 H 1 noname 0.0630 42 H11 13.1016 -19.0098 -1.7731 H 1 noname 0.0638 43 H12 3.2568 -10.9519 2.4347 H 1 noname 0.0625 44 H13 2.8458 -10.9360 6.6195 H 1 noname 0.0625 45 H14 15.2846 -17.9597 -2.0151 H 1 noname 0.0839 46 H15 1.5768 -9.2269 2.2617 H 1 noname 0.0626 47 H16 1.1628 -9.2110 6.4476 H 1 noname 0.0626 48 H17 -0.0292 -7.7809 3.2059 H 1 noname 0.0480 49 H18 -0.7232 -8.4188 4.6978 H 1 noname 0.0480 50 H19 1.9106 -5.1528 4.7789 H 1 noname 0.0394 51 H20 2.5446 -6.6848 4.1659 H 1 noname 0.0394 52 H21 1.3166 -5.8018 3.2339 H 1 noname 0.0394 53 H22 -0.2892 -4.9978 5.6539 H 1 noname 0.0394 54 H23 -0.9843 -5.6298 4.1439 H 1 noname 0.0394 55 H24 -1.3522 -6.4118 5.6969 H 1 noname 0.0394 @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 1 9 5 32 1 10 6 9 1 11 7 10 2 12 7 33 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 34 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 35 1 22 13 36 1 23 14 17 2 24 14 18 1 25 15 19 1 26 15 16 1 27 15 37 1 28 16 38 1 29 16 39 1 30 17 20 1 31 17 40 1 32 18 21 2 33 18 41 1 34 19 22 2 35 19 23 1 36 20 24 2 37 21 24 1 38 21 42 1 39 22 25 1 40 22 43 1 41 23 26 2 42 23 44 1 43 24 45 1 44 25 27 2 45 25 46 1 46 26 27 1 47 26 47 1 48 27 28 1 49 28 29 1 50 28 48 1 51 28 49 1 52 29 30 1 53 29 31 1 54 30 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1