@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4002 90 95 1 SMALL USER_CHARGES @ATOM 1 S1 2.2206 -0.8878 3.9995 S.3 1 noname -0.0620 2 S2 2.3625 0.5401 2.5097 S.3 1 noname -0.0620 3 C1 2.0216 0.0471 5.4435 C.2 1 noname -0.0618 4 C2 0.7276 0.6341 1.9517 C.2 1 noname -0.0618 5 N1 2.1835 1.3791 5.5365 N.3 1 noname -0.0420 6 C3 1.6875 -0.4677 6.6955 C.2 1 noname 0.0016 7 N2 -0.2453 -0.2316 2.2878 N.3 1 noname -0.0420 8 C4 0.2066 1.6131 1.1048 C.2 1 noname 0.0016 9 C5 1.9845 1.7501 6.8085 C.2 1 noname -0.0745 10 C6 1.6755 0.6202 7.5635 C.2 1 noname -0.0234 11 C7 1.3915 -1.8756 6.9975 C.3 1 noname -0.0165 12 C8 -1.3833 0.1443 1.6919 C.2 1 noname -0.0745 13 C9 -1.1413 1.2972 0.9469 C.2 1 noname -0.0234 14 C10 0.9465 2.7521 0.5269 C.3 1 noname -0.0165 15 C11 2.0394 3.0231 7.3975 C.2 1 noname -0.0426 16 C12 1.4055 0.7172 8.9394 C.2 1 noname -0.0386 17 C13 0.0505 -2.3106 6.3675 C.3 1 noname 0.0253 18 C14 -2.6593 -0.4385 1.7409 C.2 1 noname -0.0426 19 C15 -2.1733 1.9202 0.2250 C.2 1 noname -0.0386 20 C16 1.5124 3.7151 1.5959 C.3 1 noname 0.0253 21 C17 1.7754 3.1341 8.7785 C.2 1 noname -0.0511 22 C18 1.4614 1.9902 9.5435 C.2 1 noname -0.0539 23 C19 -0.1664 -3.7514 6.5256 C.2 1 noname 0.0386 24 C20 -3.7003 0.1724 1.0150 C.2 1 noname -0.0511 25 C21 -3.4593 1.3433 0.2621 C.2 1 noname -0.0539 26 C22 0.4534 4.3521 2.3879 C.2 1 noname 0.0386 27 O1 0.6134 -4.5443 5.9527 O.2 1 noname -0.2965 28 N3 -1.1844 -4.2153 7.2796 N.3 1 noname -0.0772 29 O2 -0.1515 5.3451 1.9270 O.2 1 noname -0.2965 30 N4 0.0754 3.7872 3.5509 N.3 1 noname -0.0772 31 C23 -1.4045 -5.6072 7.4656 C.3 1 noname 0.0278 32 C24 -1.0355 4.2502 4.3049 C.3 1 noname 0.0278 33 C25 -2.5604 -5.8511 8.3456 C.2 1 noname -0.0227 34 C26 -1.3105 3.3124 5.4069 C.2 1 noname -0.0227 35 C27 -3.8594 -5.5001 7.9327 C.2 1 noname -0.0338 36 C28 -2.3855 -6.4660 9.5996 C.2 1 noname -0.0338 37 C29 -1.3426 3.7474 6.7459 C.2 1 noname -0.0338 38 C30 -1.5516 1.9545 5.1229 C.2 1 noname -0.0338 39 C31 -4.9654 -5.7671 8.7577 C.2 1 noname -0.0031 40 C32 -3.4905 -6.7320 10.4246 C.2 1 noname -0.0031 41 C33 -1.5956 2.8335 7.7818 C.2 1 noname -0.0031 42 C34 -1.7946 1.0406 6.1599 C.2 1 noname -0.0031 43 C35 -4.7984 -6.3920 10.0147 C.2 1 noname -0.0023 44 C36 -1.8176 1.4656 7.5059 C.2 1 noname -0.0023 45 C37 -5.8854 -6.6780 10.8257 C.2 1 noname 0.0865 46 C38 -2.0297 0.5687 8.5389 C.2 1 noname 0.0865 47 O3 -7.0084 -6.2889 10.5288 O.2 1 noname -0.2587 48 O4 -5.7195 -7.4009 11.9387 O.3 1 noname -0.2100 49 O5 -2.4307 -0.5661 8.3110 O.2 1 noname -0.2587 50 O6 -1.7597 0.9298 9.7959 O.3 1 noname -0.2100 51 C39 -6.8475 -7.7678 12.7347 C.3 1 noname 0.0457 52 C40 -1.9218 -0.0030 10.8639 C.3 1 noname 0.0457 53 H1 2.4175 1.9731 4.8056 H 1 noname 0.1533 54 H2 -0.1384 -1.0036 2.8648 H 1 noname 0.1533 55 H3 1.3294 -2.0156 8.0774 H 1 noname 0.0322 56 H4 2.2054 -2.4945 6.6155 H 1 noname 0.0322 57 H5 0.2964 3.3181 -0.1419 H 1 noname 0.0322 58 H6 1.7764 2.3612 -0.0629 H 1 noname 0.0322 59 H7 2.2564 3.8491 6.8396 H 1 noname 0.0642 60 H8 1.1664 -0.1086 9.4895 H 1 noname 0.0629 61 H9 0.0385 -2.0795 5.3016 H 1 noname 0.0364 62 H10 -0.7594 -1.7665 6.8516 H 1 noname 0.0364 63 H11 -2.8283 -1.2825 2.2879 H 1 noname 0.0642 64 H12 -2.0013 2.7683 -0.3158 H 1 noname 0.0629 65 H13 2.0863 4.4951 1.0980 H 1 noname 0.0364 66 H14 2.1873 3.1732 2.2589 H 1 noname 0.0364 67 H15 1.8053 4.0502 9.2275 H 1 noname 0.0623 68 H16 1.2624 2.0852 10.5395 H 1 noname 0.0622 69 H17 -4.6363 -0.2345 1.0311 H 1 noname 0.0623 70 H18 -4.2222 1.7733 -0.2597 H 1 noname 0.0622 71 H19 -1.7725 -3.5803 7.7166 H 1 noname 0.1313 72 H20 0.5483 2.9983 3.8569 H 1 noname 0.1313 73 H21 -0.5016 -6.0451 7.8977 H 1 noname 0.0483 74 H22 -1.5865 -6.0842 6.5007 H 1 noname 0.0483 75 H23 -0.8255 5.2522 4.6849 H 1 noname 0.0483 76 H24 -1.9175 4.2973 3.6640 H 1 noname 0.0483 77 H25 -4.0045 -5.0601 7.0238 H 1 noname 0.0626 78 H26 -1.4516 -6.7290 9.9136 H 1 noname 0.0626 79 H27 -1.1746 4.7284 6.9709 H 1 noname 0.0626 80 H28 -1.5346 1.6286 4.1580 H 1 noname 0.0626 81 H29 -5.8994 -5.5131 8.4318 H 1 noname 0.0631 82 H30 -3.3346 -7.1839 11.3256 H 1 noname 0.0631 83 H31 -1.6026 3.1696 8.7458 H 1 noname 0.0631 84 H32 -1.9446 0.0577 5.9269 H 1 noname 0.0631 85 H33 -6.5075 -8.3467 13.5937 H 1 noname 0.0536 86 H34 -7.3615 -6.8738 13.0898 H 1 noname 0.0536 87 H35 -7.5365 -8.3747 12.1468 H 1 noname 0.0536 88 H36 -1.6019 0.4629 11.7959 H 1 noname 0.0536 89 H37 -2.9698 -0.2920 10.9489 H 1 noname 0.0536 90 H38 -1.3119 -0.8889 10.6809 H 1 noname 0.0536 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 53 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 54 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 55 1 21 11 56 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 57 1 27 14 58 1 28 15 21 2 29 15 59 1 30 16 22 2 31 16 60 1 32 17 23 1 33 17 61 1 34 17 62 1 35 18 24 2 36 18 63 1 37 19 25 2 38 19 64 1 39 20 26 1 40 20 65 1 41 20 66 1 42 21 22 1 43 21 67 1 44 22 68 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 69 1 49 25 70 1 50 26 29 2 51 26 30 1 52 28 31 1 53 28 71 1 54 30 32 1 55 30 72 1 56 31 33 1 57 31 73 1 58 31 74 1 59 32 34 1 60 32 75 1 61 32 76 1 62 33 35 2 63 33 36 1 64 34 37 2 65 34 38 1 66 35 39 1 67 35 77 1 68 36 40 2 69 36 78 1 70 37 41 1 71 37 79 1 72 38 42 2 73 38 80 1 74 39 43 2 75 39 81 1 76 40 43 1 77 40 82 1 78 41 44 2 79 41 83 1 80 42 44 1 81 42 84 1 82 43 45 1 83 44 46 1 84 45 47 2 85 45 48 1 86 46 49 2 87 46 50 1 88 48 51 1 89 50 52 1 90 51 85 1 91 51 86 1 92 51 87 1 93 52 88 1 94 52 89 1 95 52 90 1 @SUBSTRUCTURE 1 noname 1