@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447841 110 115 1 SMALL USER_CHARGES @ATOM 1 O1 18.8344 3.6745 8.7417 O.2 1 noname -0.2608 2 C1 17.6955 3.2805 8.9467 C.2 1 noname 0.0946 3 O2 17.0605 2.5646 8.0198 O.3 1 noname -0.2065 4 C2 17.1284 3.5965 10.1277 C.2 1 noname 0.0522 5 C3 17.7184 2.1157 6.8268 C.3 1 noname 0.0837 6 C4 15.9764 3.1146 10.6247 C.2 1 noname -0.0242 7 C5 16.9164 0.9377 6.2129 C.3 1 noname 0.0894 8 C6 17.9223 3.2767 5.8319 C.3 1 noname -0.0198 9 C7 15.5884 3.5536 11.9457 C.3 1 noname -0.0437 10 C8 15.1634 2.1307 9.9438 C.3 1 noname -0.0437 11 C9 16.6643 0.0048 7.3009 C.2 1 noname 0.1396 12 C10 15.6013 1.4438 5.5620 C.3 1 noname -0.0016 13 C11 17.7463 0.2218 5.1270 C.3 1 noname -0.0342 14 C12 16.6073 3.7977 5.2190 C.3 1 noname -0.0323 15 O3 15.5383 -0.2560 7.6929 O.2 1 noname -0.2526 16 O4 17.6762 -0.5730 7.9209 O.3 1 noname -0.2163 17 C13 14.8663 0.3859 4.8741 C.2 1 noname -0.0706 18 C14 15.8303 2.6258 4.5881 C.3 1 noname -0.0402 19 C15 16.9823 -1.0020 4.5970 C.3 1 noname -0.0424 20 C16 15.7413 4.5497 6.2510 C.3 1 noname -0.0598 21 C17 16.9652 4.8007 4.1041 C.3 1 noname -0.0598 22 C18 13.5293 0.5109 4.8241 C.2 1 noname -0.0768 23 C19 15.5262 -0.6930 4.1301 C.3 1 noname -0.0056 24 C20 12.6243 -0.4129 4.1772 C.3 1 noname -0.0308 25 C21 14.6362 -1.9929 4.2411 C.3 1 noname -0.0197 26 C22 15.6702 -0.1760 2.6662 C.3 1 noname -0.0553 27 C23 13.2812 -1.6698 3.5482 C.3 1 noname -0.0260 28 C24 15.3051 -3.2028 3.5362 C.3 1 noname -0.0464 29 C25 14.4142 -2.3868 5.7311 C.3 1 noname -0.0585 30 C26 12.3073 -2.8787 3.3543 C.3 1 noname -0.0253 31 C27 14.3631 -4.4017 3.3343 C.3 1 noname -0.0487 32 C28 13.0932 -3.9696 2.5654 C.3 1 noname -0.0280 33 C29 11.1533 -2.3927 2.4414 C.3 1 noname -0.0448 34 C30 11.7082 -3.3917 4.6943 C.3 1 noname -0.0591 35 C31 12.2341 -5.1625 2.0425 C.3 1 noname -0.0050 36 C32 10.2553 -3.5336 1.9354 C.3 1 noname -0.0250 37 C33 11.0671 -4.6065 1.1875 C.3 1 noname 0.0730 38 C34 11.7021 -6.0954 3.1544 C.3 1 noname -0.0571 39 C35 13.0960 -6.0394 1.1045 C.3 1 noname -0.0571 40 O5 10.1972 -5.6814 0.8076 O.3 1 noname -0.2068 41 C36 9.2911 -5.5274 -0.1603 C.2 1 noname 0.0962 42 O6 9.3151 -4.5414 -0.8822 O.2 1 noname -0.2606 43 C37 8.3441 -6.4573 -0.3752 C.2 1 noname 0.0600 44 C38 8.1541 -7.5022 0.4437 C.2 1 noname -0.0100 45 C39 7.1831 -8.4741 0.2668 C.2 1 noname -0.0445 46 C40 5.9591 -8.2201 -0.3940 C.2 1 noname -0.0495 47 C41 7.4080 -9.7641 0.7938 C.2 1 noname -0.0495 48 C42 4.9961 -9.2340 -0.5400 C.2 1 noname -0.0587 49 C43 6.4470 -10.7800 0.6478 C.2 1 noname -0.0587 50 C44 5.2430 -10.5159 -0.0230 C.2 1 noname -0.0606 51 H1 17.6264 4.2395 10.6967 H 1 noname 0.0685 52 H2 18.7063 1.7397 7.1039 H 1 noname 0.0621 53 H3 18.4333 4.0987 6.3340 H 1 noname 0.0299 54 H4 18.5702 2.9257 5.0280 H 1 noname 0.0299 55 H5 14.5844 3.2117 12.1997 H 1 noname 0.0276 56 H6 16.2883 3.1547 12.6807 H 1 noname 0.0276 57 H7 15.6033 4.6436 11.9978 H 1 noname 0.0276 58 H8 14.2584 1.9098 10.5118 H 1 noname 0.0276 59 H9 14.8624 2.4987 8.9619 H 1 noname 0.0276 60 H10 15.7303 1.2068 9.8289 H 1 noname 0.0276 61 H11 14.9793 1.8258 6.3740 H 1 noname 0.0361 62 H12 18.6952 -0.1130 5.5490 H 1 noname 0.0279 63 H13 17.9612 0.8978 4.3020 H 1 noname 0.0279 64 H14 17.4032 -1.1590 8.6569 H 1 noname 0.2213 65 H15 16.3882 2.2829 3.7202 H 1 noname 0.0278 66 H16 14.8633 2.9968 4.2421 H 1 noname 0.0278 67 H17 17.5472 -1.4209 3.7631 H 1 noname 0.0276 68 H18 16.9902 -1.7499 5.3831 H 1 noname 0.0276 69 H19 14.8873 5.0077 5.7500 H 1 noname 0.0236 70 H20 16.3332 5.3327 6.7260 H 1 noname 0.0236 71 H21 15.3693 3.8737 7.0170 H 1 noname 0.0236 72 H22 17.5112 5.6467 4.5251 H 1 noname 0.0236 73 H23 16.0552 5.1657 3.6272 H 1 noname 0.0236 74 H24 17.5892 4.3157 3.3522 H 1 noname 0.0236 75 H25 13.1133 1.2829 5.2871 H 1 noname 0.0575 76 H26 11.8863 -0.7068 4.9202 H 1 noname 0.0313 77 H27 12.0983 0.1280 3.3903 H 1 noname 0.0313 78 H28 15.8651 -0.9919 1.9763 H 1 noname 0.0239 79 H29 14.7682 0.3419 2.3373 H 1 noname 0.0239 80 H30 16.5041 0.5190 2.5863 H 1 noname 0.0239 81 H31 13.5332 -1.3788 2.5293 H 1 noname 0.0317 82 H32 15.6611 -2.9148 2.5513 H 1 noname 0.0272 83 H33 16.1631 -3.5367 4.1202 H 1 noname 0.0272 84 H34 13.7742 -1.6648 6.2372 H 1 noname 0.0236 85 H35 15.3511 -2.4448 6.2741 H 1 noname 0.0236 86 H36 13.9512 -3.3637 5.8092 H 1 noname 0.0236 87 H37 14.9121 -5.1406 2.7533 H 1 noname 0.0270 88 H38 14.1101 -4.8496 4.2913 H 1 noname 0.0270 89 H39 13.4601 -3.4755 1.6635 H 1 noname 0.0315 90 H40 11.5712 -1.8856 1.5705 H 1 noname 0.0273 91 H41 10.5342 -1.6806 2.9864 H 1 noname 0.0273 92 H42 10.6452 -3.5996 4.5963 H 1 noname 0.0236 93 H43 11.8172 -2.6586 5.4873 H 1 noname 0.0236 94 H44 12.1992 -4.3066 5.0153 H 1 noname 0.0236 95 H45 9.5222 -3.1066 1.2505 H 1 noname 0.0293 96 H46 9.7163 -3.9915 2.7624 H 1 noname 0.0293 97 H47 11.4921 -4.1505 0.2906 H 1 noname 0.0615 98 H48 12.5081 -6.3674 3.8355 H 1 noname 0.0237 99 H49 10.9021 -5.6164 3.7135 H 1 noname 0.0237 100 H50 11.3021 -7.0073 2.7095 H 1 noname 0.0237 101 H51 13.6210 -5.4124 0.3836 H 1 noname 0.0237 102 H52 13.8250 -6.6123 1.6776 H 1 noname 0.0237 103 H53 12.4630 -6.7423 0.5616 H 1 noname 0.0237 104 H54 7.7641 -6.3472 -1.1731 H 1 noname 0.0686 105 H55 8.7590 -7.5961 1.2257 H 1 noname 0.0631 106 H56 5.7551 -7.2921 -0.7670 H 1 noname 0.0628 107 H57 8.2769 -9.9720 1.2888 H 1 noname 0.0628 108 H58 4.1171 -9.0380 -1.0199 H 1 noname 0.0622 109 H59 6.6239 -11.7089 1.0309 H 1 noname 0.0622 110 H60 4.5450 -11.2539 -0.1299 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 51 1 7 5 7 1 8 5 8 1 9 5 52 1 10 6 9 1 11 6 10 1 12 7 11 1 13 7 12 1 14 7 13 1 15 8 14 1 16 8 53 1 17 8 54 1 18 9 55 1 19 9 56 1 20 9 57 1 21 10 58 1 22 10 59 1 23 10 60 1 24 11 15 2 25 11 16 1 26 12 17 1 27 12 18 1 28 12 61 1 29 13 19 1 30 13 62 1 31 13 63 1 32 14 20 1 33 14 21 1 34 14 18 1 35 16 64 1 36 17 22 2 37 17 23 1 38 18 65 1 39 18 66 1 40 19 23 1 41 19 67 1 42 19 68 1 43 20 69 1 44 20 70 1 45 20 71 1 46 21 72 1 47 21 73 1 48 21 74 1 49 22 24 1 50 22 75 1 51 23 25 1 52 23 26 1 53 24 27 1 54 24 76 1 55 24 77 1 56 25 28 1 57 25 29 1 58 25 27 1 59 26 78 1 60 26 79 1 61 26 80 1 62 27 30 1 63 27 81 1 64 28 31 1 65 28 82 1 66 28 83 1 67 29 84 1 68 29 85 1 69 29 86 1 70 30 32 1 71 30 33 1 72 30 34 1 73 31 32 1 74 31 87 1 75 31 88 1 76 32 35 1 77 32 89 1 78 33 36 1 79 33 90 1 80 33 91 1 81 34 92 1 82 34 93 1 83 34 94 1 84 35 37 1 85 35 38 1 86 35 39 1 87 36 37 1 88 36 95 1 89 36 96 1 90 37 40 1 91 37 97 1 92 38 98 1 93 38 99 1 94 38 100 1 95 39 101 1 96 39 102 1 97 39 103 1 98 40 41 1 99 41 42 2 100 41 43 1 101 43 44 2 102 43 104 1 103 44 45 1 104 44 105 1 105 45 46 2 106 45 47 1 107 46 48 1 108 46 106 1 109 47 49 2 110 47 107 1 111 48 50 2 112 48 108 1 113 49 50 1 114 49 109 1 115 50 110 1 @SUBSTRUCTURE 1 noname 1