@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439932 75 81 1 SMALL USER_CHARGES @ATOM 1 S1 14.8822 -11.5318 -3.6839 S.3 1 noname -0.1999 2 C1 15.0051 -10.8998 -2.0739 C.2 1 noname 0.0381 3 C2 16.5781 -11.2488 -3.8589 C.2 1 noname 0.0197 4 C3 13.8981 -10.7568 -1.2079 C.2 1 noname 0.0010 5 C4 16.3010 -10.5258 -1.6789 C.2 1 noname 0.0190 6 C5 17.2100 -10.7117 -2.7288 C.2 1 noname 0.0012 7 C6 17.2940 -11.5197 -5.0358 C.2 1 noname -0.0230 8 C7 12.5770 -11.0247 -1.6469 C.2 1 noname 0.0090 9 C8 14.1380 -10.2947 0.1040 C.2 1 noname -0.0248 10 C9 16.5250 -10.0177 -0.3769 C.2 1 noname 0.0055 11 C10 18.5929 -10.4317 -2.7808 C.2 1 noname -0.0374 12 C11 18.6709 -11.2417 -5.0818 C.2 1 noname -0.0524 13 C12 12.0510 -10.3967 -2.8028 C.2 1 noname 0.0537 14 C13 11.7460 -11.9026 -0.9158 C.2 1 noname -0.0200 15 C14 15.4330 -9.9357 0.5140 C.2 1 noname -0.0215 16 N1 17.7649 -9.6256 0.0061 N.3 1 noname -0.1347 17 C15 19.3179 -10.6986 -3.9568 C.2 1 noname -0.0550 18 O1 12.8229 -9.5046 -3.5087 O.3 1 noname -0.1934 19 C16 10.7270 -10.6556 -3.2287 C.2 1 noname 0.0217 20 C17 10.4320 -12.1646 -1.3358 C.2 1 noname -0.0510 21 C18 18.0748 -8.4226 0.5501 C.2 1 noname 0.1298 22 C19 12.4049 -8.8716 -4.6557 C.2 1 noname -0.0514 23 C20 10.2639 -9.9946 -4.3916 C.2 1 noname 0.0918 24 C21 9.9230 -11.5456 -2.4887 C.2 1 noname -0.0099 25 O2 17.2038 -7.5835 0.8772 O.2 1 noname -0.2757 26 C22 19.4877 -8.0296 0.6212 C.3 1 noname 0.0340 27 N2 13.3098 -8.0525 -5.2866 N.3 1 noname -0.1049 28 C23 11.0968 -9.1115 -5.1026 C.2 1 noname 0.0683 29 O3 9.1039 -10.1835 -4.8226 O.2 1 noname -0.2932 30 C24 19.7717 -6.8895 -0.3737 C.3 1 noname 0.0036 31 C25 14.6428 -7.9005 -4.7785 C.3 1 noname 0.0286 32 C26 13.0588 -7.3105 -6.4885 C.3 1 noname 0.0286 33 N3 19.4286 -7.3285 -1.7346 N.3 1 noname -0.3136 34 C27 15.6357 -8.3634 -5.8545 C.3 1 noname 0.0599 35 C28 14.0667 -7.7364 -7.5695 C.3 1 noname 0.0599 36 C29 19.3616 -6.2024 -2.6715 C.3 1 noname 0.0216 37 O4 15.3956 -7.6374 -7.0574 O.3 1 noname -0.3786 38 C30 18.8595 -6.7264 -4.0225 C.3 1 noname 0.0701 39 O5 19.8075 -7.5873 -4.6374 O.3 1 noname -0.3767 40 C31 18.6745 -5.6153 -5.0574 C.3 1 noname -0.0233 41 C32 19.5415 -7.6623 -6.0334 C.3 1 noname 0.0472 42 C33 18.8534 -6.3393 -6.3953 C.3 1 noname -0.0271 43 H1 16.8180 -11.9097 -5.8498 H 1 noname 0.0637 44 H2 13.3660 -10.1887 0.7640 H 1 noname 0.0630 45 H3 19.0839 -10.0316 -1.9848 H 1 noname 0.0629 46 H4 19.2009 -11.4296 -5.9327 H 1 noname 0.0623 47 H5 12.0959 -12.3636 -0.0738 H 1 noname 0.0630 48 H6 15.5759 -9.5906 1.4651 H 1 noname 0.0639 49 H7 18.5048 -10.1966 -0.2447 H 1 noname 0.1371 50 H8 20.3158 -10.4905 -3.9967 H 1 noname 0.0622 51 H9 9.8449 -12.8055 -0.8017 H 1 noname 0.0623 52 H10 8.9649 -11.7435 -2.7826 H 1 noname 0.0631 53 H11 20.1237 -8.8795 0.3742 H 1 noname 0.0374 54 H12 19.7187 -7.6965 1.6332 H 1 noname 0.0374 55 H13 10.7328 -8.6645 -5.9405 H 1 noname 0.0702 56 H14 19.1746 -6.0185 -0.0966 H 1 noname 0.0432 57 H15 20.8276 -6.6235 -0.3306 H 1 noname 0.0432 58 H16 14.8247 -6.8474 -4.5605 H 1 noname 0.0459 59 H17 14.8297 -8.4714 -3.8695 H 1 noname 0.0459 60 H18 12.0568 -7.4414 -6.8885 H 1 noname 0.0459 61 H19 13.2018 -6.2484 -6.2805 H 1 noname 0.0459 62 H20 20.1706 -7.9514 -2.0616 H 1 noname 0.1223 63 H21 16.6536 -8.1863 -5.5154 H 1 noname 0.0580 64 H22 15.5007 -9.4293 -6.0394 H 1 noname 0.0580 65 H23 13.8667 -8.7673 -7.8654 H 1 noname 0.0580 66 H24 13.9647 -7.0884 -8.4394 H 1 noname 0.0580 67 H25 18.6616 -5.4534 -2.3005 H 1 noname 0.0454 68 H26 20.3495 -5.7544 -2.7895 H 1 noname 0.0454 69 H27 17.9165 -7.2583 -3.8845 H 1 noname 0.0616 70 H28 19.4524 -4.8603 -4.9423 H 1 noname 0.0294 71 H29 17.6865 -5.1593 -4.9773 H 1 noname 0.0294 72 H30 20.4704 -7.7872 -6.5913 H 1 noname 0.0566 73 H31 18.8704 -8.4972 -6.2373 H 1 noname 0.0566 74 H32 17.8834 -6.5342 -6.8533 H 1 noname 0.0291 75 H33 19.4744 -5.7482 -7.0693 H 1 noname 0.0291 @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 56 1 52 30 57 1 53 31 34 1 54 31 58 1 55 31 59 1 56 32 35 1 57 32 60 1 58 32 61 1 59 33 36 1 60 33 62 1 61 34 37 1 62 34 63 1 63 34 64 1 64 35 37 1 65 35 65 1 66 35 66 1 67 36 38 1 68 36 67 1 69 36 68 1 70 38 39 1 71 38 40 1 72 38 69 1 73 39 41 1 74 40 42 1 75 40 70 1 76 40 71 1 77 41 42 1 78 41 72 1 79 41 73 1 80 42 74 1 81 42 75 1 @SUBSTRUCTURE 1 noname 1