@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439870 75 81 1 SMALL USER_CHARGES @ATOM 1 S1 18.8784 -12.8907 0.9875 S.3 1 noname -0.1998 2 C1 17.1663 -12.8736 0.7066 C.2 1 noname 0.0381 3 C2 18.9073 -11.2266 0.5236 C.2 1 noname 0.0198 4 C3 16.3413 -14.0056 0.8847 C.2 1 noname 0.0011 5 C4 16.6403 -11.6316 0.3067 C.2 1 noname 0.0191 6 C5 17.6613 -10.6796 0.1896 C.2 1 noname 0.0013 7 C6 20.0803 -10.4555 0.4746 C.2 1 noname -0.0230 8 C7 16.8763 -15.2685 1.2477 C.2 1 noname 0.0090 9 C8 14.9532 -13.8475 0.6847 C.2 1 noname -0.0248 10 C9 15.2493 -11.4875 0.0817 C.2 1 noname 0.0055 11 C10 17.5852 -9.3265 -0.2042 C.2 1 noname -0.0373 12 C11 20.0003 -9.1085 0.0807 C.2 1 noname -0.0523 13 C12 17.9132 -15.8745 0.4968 C.2 1 noname 0.0537 14 C13 16.3562 -15.9605 2.3648 C.2 1 noname -0.0200 15 C14 14.4172 -12.6085 0.2958 C.2 1 noname -0.0214 16 N1 14.7162 -10.2855 -0.2661 N.3 1 noname -0.1316 17 C15 18.7561 -8.5464 -0.2562 C.2 1 noname -0.0549 18 O1 18.4152 -15.2434 -0.6171 O.3 1 noname -0.1934 19 C16 18.4302 -17.1384 0.8678 C.2 1 noname 0.0217 20 C17 16.8661 -17.2154 2.7359 C.2 1 noname -0.0510 21 C18 13.7381 -10.0664 -1.1821 C.2 1 noname 0.1367 22 C19 19.4491 -15.7404 -1.3760 C.2 1 noname -0.0514 23 C20 19.4671 -17.6894 0.0779 C.2 1 noname 0.0918 24 C21 17.9011 -17.8024 1.9929 C.2 1 noname -0.0099 25 O2 13.2041 -10.9913 -1.8360 O.2 1 noname -0.2709 26 C22 13.2951 -8.6884 -1.4200 C.3 1 noname 0.0730 27 N2 19.8960 -14.9633 -2.4170 N.3 1 noname -0.1049 28 C23 19.9781 -16.9933 -1.0320 C.2 1 noname 0.0683 29 O3 19.9631 -18.8073 0.3490 O.2 1 noname -0.2932 30 N3 14.3671 -7.8633 -2.0220 N.3 1 noname -0.2897 31 C24 20.9760 -15.3023 -3.2999 C.3 1 noname 0.0286 32 C25 19.3050 -13.6843 -2.6870 C.3 1 noname 0.0286 33 C26 14.5430 -8.2053 -3.4530 C.3 1 noname 0.0250 34 C27 13.9960 -6.4363 -1.9190 C.3 1 noname 0.0250 35 C28 22.0609 -14.2182 -3.2039 C.3 1 noname 0.0599 36 C29 20.3869 -12.5992 -2.5789 C.3 1 noname 0.0599 37 C30 15.6440 -7.3492 -4.1049 C.3 1 noname 0.0679 38 C31 15.1100 -5.5432 -2.4889 C.3 1 noname 0.0679 39 O4 21.4799 -12.9352 -3.4318 O.3 1 noname -0.3786 40 O5 15.4509 -5.9632 -3.8128 O.3 1 noname -0.3727 41 C32 17.0460 -7.8302 -3.7029 C.3 1 noname -0.0374 42 C33 16.3279 -5.5091 -1.5529 C.3 1 noname -0.0374 43 H1 20.9803 -10.8695 0.7197 H 1 noname 0.0637 44 H2 14.3202 -14.6395 0.8118 H 1 noname 0.0630 45 H3 16.6991 -8.8975 -0.4632 H 1 noname 0.0629 46 H4 20.8452 -8.5384 0.0397 H 1 noname 0.0623 47 H5 15.6051 -15.5504 2.9229 H 1 noname 0.0630 48 H6 13.4081 -12.5274 0.1688 H 1 noname 0.0639 49 H7 15.0902 -9.5004 0.1598 H 1 noname 0.1371 50 H8 18.7021 -7.5684 -0.5441 H 1 noname 0.0622 51 H9 16.4841 -17.7004 3.5479 H 1 noname 0.0623 52 H10 18.2631 -18.7153 2.2730 H 1 noname 0.0631 53 H11 13.0000 -8.2683 -0.4570 H 1 noname 0.0527 54 H12 12.4190 -8.6913 -2.0730 H 1 noname 0.0527 55 H13 20.7330 -17.4143 -1.5680 H 1 noname 0.0702 56 H14 20.5979 -15.3282 -4.3229 H 1 noname 0.0459 57 H15 21.4369 -16.2632 -3.0878 H 1 noname 0.0459 58 H16 18.4929 -13.4282 -2.0059 H 1 noname 0.0459 59 H17 18.9079 -13.6852 -3.7029 H 1 noname 0.0459 60 H18 14.8110 -9.2572 -3.5569 H 1 noname 0.0457 61 H19 13.6090 -8.0312 -3.9889 H 1 noname 0.0457 62 H20 13.0749 -6.2502 -2.4749 H 1 noname 0.0457 63 H21 13.8329 -6.1692 -0.8739 H 1 noname 0.0457 64 H22 22.8319 -14.4052 -3.9518 H 1 noname 0.0580 65 H23 22.5139 -14.2431 -2.2108 H 1 noname 0.0580 66 H24 19.9728 -11.6362 -2.8758 H 1 noname 0.0580 67 H25 20.7359 -12.5371 -1.5468 H 1 noname 0.0580 68 H26 15.5659 -7.4662 -5.1859 H 1 noname 0.0613 69 H27 14.7279 -4.5241 -2.5609 H 1 noname 0.0613 70 H28 17.2439 -8.7961 -4.1668 H 1 noname 0.0257 71 H29 17.7899 -7.1091 -4.0428 H 1 noname 0.0257 72 H30 17.1149 -7.9401 -2.6258 H 1 noname 0.0257 73 H31 16.1009 -4.8791 -0.6928 H 1 noname 0.0257 74 H32 16.5649 -6.5091 -1.1968 H 1 noname 0.0257 75 H33 17.1859 -5.0951 -2.0828 H 1 noname 0.0257 @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 43 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 44 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 45 1 22 12 17 1 23 12 46 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 47 1 28 15 48 1 29 16 21 1 30 16 49 1 31 17 50 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 51 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 52 1 44 26 30 1 45 26 53 1 46 26 54 1 47 27 31 1 48 27 32 1 49 28 55 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 56 1 54 31 57 1 55 32 36 1 56 32 58 1 57 32 59 1 58 33 37 1 59 33 60 1 60 33 61 1 61 34 38 1 62 34 62 1 63 34 63 1 64 35 39 1 65 35 64 1 66 35 65 1 67 36 39 1 68 36 66 1 69 36 67 1 70 37 40 1 71 37 41 1 72 37 68 1 73 38 42 1 74 38 40 1 75 38 69 1 76 41 70 1 77 41 71 1 78 41 72 1 79 42 73 1 80 42 74 1 81 42 75 1 @SUBSTRUCTURE 1 noname 1