@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447842 110 115 1 SMALL USER_CHARGES @ATOM 1 O1 20.6007 -14.6595 -2.3874 O.2 1 noname -0.2596 2 C1 21.0676 -15.4275 -3.2183 C.2 1 noname 0.0967 3 O2 22.0366 -16.2735 -2.8613 O.3 1 noname -0.2056 4 C2 20.5996 -15.4604 -4.4913 C.2 1 noname 0.0536 5 C3 22.6425 -16.2244 -1.5622 C.3 1 noname 0.0837 6 C4 19.7785 -14.4954 -4.9412 C.2 1 noname -0.0270 7 C5 21.0205 -16.5624 -5.3352 C.3 1 noname -0.0341 8 C6 23.4405 -17.5314 -1.3092 C.3 1 noname 0.0894 9 C7 23.5185 -14.9633 -1.4222 C.3 1 noname -0.0198 10 C8 19.2385 -14.4513 -6.2732 C.3 1 noname -0.0462 11 C9 22.5425 -18.6274 -1.6392 C.2 1 noname 0.1396 12 C10 24.7375 -17.5644 -2.1631 C.3 1 noname -0.0016 13 C11 23.8425 -17.6414 0.1768 C.3 1 noname -0.0342 14 C12 24.7734 -14.9883 -2.3181 C.3 1 noname -0.0323 15 O3 22.7545 -19.3923 -2.5671 O.2 1 noname -0.2526 16 O4 21.4364 -18.8073 -0.9421 O.3 1 noname -0.2163 17 C13 25.5834 -18.7173 -1.8681 C.2 1 noname -0.0706 18 C14 25.5784 -16.2703 -2.0351 C.3 1 noname -0.0402 19 C15 24.5404 -18.9843 0.4388 C.3 1 noname -0.0424 20 C16 24.4274 -14.8683 -3.8171 C.3 1 noname -0.0598 21 C17 25.6434 -13.7712 -1.9511 C.3 1 noname -0.0598 22 C18 26.3534 -19.1723 -2.8701 C.2 1 noname -0.0768 23 C19 25.7364 -19.2723 -0.5180 C.3 1 noname -0.0056 24 C20 27.2714 -20.2852 -2.7800 C.3 1 noname -0.0308 25 C21 25.9714 -20.8293 -0.6420 C.3 1 noname -0.0197 26 C22 26.9463 -18.5192 0.1129 C.3 1 noname -0.0553 27 C23 27.3073 -21.0212 -1.4150 C.3 1 noname -0.0260 28 C24 26.0793 -21.5062 0.7500 C.3 1 noname -0.0464 29 C25 24.7873 -21.5032 -1.3980 C.3 1 noname -0.0585 30 C26 27.8523 -22.4842 -1.4919 C.3 1 noname -0.0253 31 C27 26.6283 -22.9432 0.7020 C.3 1 noname -0.0487 32 C28 27.9932 -22.9841 -0.0228 C.3 1 noname -0.0280 33 C29 29.2763 -22.4101 -2.0998 C.3 1 noname -0.0448 34 C30 26.9783 -23.4102 -2.3859 C.3 1 noname -0.0591 35 C31 28.7692 -24.3261 0.1521 C.3 1 noname -0.0050 36 C32 30.0602 -23.7271 -1.9808 C.3 1 noname -0.0250 37 C33 30.1602 -24.1930 -0.5177 C.3 1 noname 0.0730 38 C34 28.0171 -25.5650 -0.3827 C.3 1 noname -0.0571 39 C35 29.0272 -24.5800 1.6562 C.3 1 noname -0.0571 40 O5 30.8341 -25.4560 -0.4707 O.3 1 noname -0.2068 41 C36 32.1341 -25.5570 -0.7476 C.2 1 noname 0.0962 42 O6 32.8401 -24.5599 -0.7896 O.2 1 noname -0.2606 43 C37 32.6980 -26.7549 -0.9746 C.2 1 noname 0.0600 44 C38 31.9850 -27.8879 -1.0555 C.2 1 noname -0.0100 45 C39 32.5249 -29.1399 -1.2985 C.2 1 noname -0.0445 46 C40 31.8409 -30.2808 -0.8225 C.2 1 noname -0.0495 47 C41 33.7179 -29.3258 -2.0335 C.2 1 noname -0.0495 48 C42 32.3418 -31.5718 -1.0624 C.2 1 noname -0.0587 49 C43 34.2199 -30.6168 -2.2744 C.2 1 noname -0.0587 50 C44 33.5318 -31.7397 -1.7874 C.2 1 noname -0.0606 51 H1 21.8475 -16.1664 -0.8152 H 1 noname 0.0621 52 H2 19.5194 -13.7573 -4.3302 H 1 noname 0.0577 53 H3 20.5775 -16.5273 -6.3292 H 1 noname 0.0281 54 H4 22.1055 -16.5414 -5.4442 H 1 noname 0.0281 55 H5 20.7335 -17.5054 -4.8672 H 1 noname 0.0281 56 H6 22.9244 -14.0813 -1.6632 H 1 noname 0.0299 57 H7 23.8294 -14.8783 -0.3801 H 1 noname 0.0299 58 H8 18.6094 -13.5663 -6.3821 H 1 noname 0.0273 59 H9 20.0484 -14.3993 -7.0022 H 1 noname 0.0273 60 H10 18.6324 -15.3393 -6.4591 H 1 noname 0.0273 61 H11 24.4194 -17.6293 -3.2051 H 1 noname 0.0361 62 H12 22.9524 -17.5793 0.8058 H 1 noname 0.0279 63 H13 24.5094 -16.8273 0.4528 H 1 noname 0.0279 64 H14 20.8934 -19.5593 -1.2571 H 1 noname 0.2213 65 H15 25.9854 -16.1953 -1.0300 H 1 noname 0.0278 66 H16 26.4144 -16.3183 -2.7340 H 1 noname 0.0278 67 H17 23.7844 -19.7583 0.3699 H 1 noname 0.0276 68 H18 24.8954 -18.9882 1.4709 H 1 noname 0.0276 69 H19 25.3423 -14.7322 -4.3950 H 1 noname 0.0236 70 H20 23.7753 -14.0092 -3.9780 H 1 noname 0.0236 71 H21 23.9283 -15.7642 -4.1760 H 1 noname 0.0236 72 H22 25.0933 -12.8492 -2.1450 H 1 noname 0.0236 73 H23 26.5564 -13.7722 -2.5480 H 1 noname 0.0236 74 H24 25.9123 -13.8082 -0.8940 H 1 noname 0.0236 75 H25 26.2804 -18.7332 -3.7560 H 1 noname 0.0575 76 H26 28.2733 -19.9122 -2.9940 H 1 noname 0.0313 77 H27 27.0043 -20.9782 -3.5730 H 1 noname 0.0313 78 H28 26.6483 -17.5232 0.4360 H 1 noname 0.0239 79 H29 27.3213 -19.0402 0.9899 H 1 noname 0.0239 80 H30 27.7643 -18.4102 -0.5999 H 1 noname 0.0239 81 H31 28.0623 -20.4971 -0.8299 H 1 noname 0.0317 82 H32 25.0953 -21.5302 1.2200 H 1 noname 0.0272 83 H33 26.7433 -20.9371 1.3950 H 1 noname 0.0272 84 H34 24.7813 -21.2192 -2.4489 H 1 noname 0.0236 85 H35 24.8513 -22.5842 -1.3359 H 1 noname 0.0236 86 H36 23.8293 -21.2272 -0.9699 H 1 noname 0.0236 87 H37 25.9103 -23.6052 0.2261 H 1 noname 0.0270 88 H38 26.7513 -23.2692 1.7331 H 1 noname 0.0270 89 H39 28.6112 -22.2411 0.4871 H 1 noname 0.0315 90 H40 29.2082 -22.1451 -3.1558 H 1 noname 0.0273 91 H41 29.8482 -21.6351 -1.5878 H 1 noname 0.0273 92 H42 26.3402 -24.0491 -1.7818 H 1 noname 0.0236 93 H43 26.3412 -22.8351 -3.0508 H 1 noname 0.0236 94 H44 27.5952 -24.0501 -3.0118 H 1 noname 0.0236 95 H45 31.0652 -23.5570 -2.3668 H 1 noname 0.0293 96 H46 29.5962 -24.5061 -2.5828 H 1 noname 0.0293 97 H47 30.7392 -23.4510 0.0382 H 1 noname 0.0615 98 H48 26.9971 -25.5810 -0.0007 H 1 noname 0.0237 99 H49 28.5251 -26.4720 -0.0527 H 1 noname 0.0237 100 H50 27.9961 -25.5710 -1.4687 H 1 noname 0.0237 101 H51 29.7312 -25.4040 1.7803 H 1 noname 0.0237 102 H52 28.1001 -24.8460 2.1643 H 1 noname 0.0237 103 H53 29.4471 -23.6870 2.1213 H 1 noname 0.0237 104 H54 33.6830 -26.7849 -1.0885 H 1 noname 0.0686 105 H55 31.0019 -27.8308 -0.9235 H 1 noname 0.0631 106 H56 30.9718 -30.1757 -0.2954 H 1 noname 0.0628 107 H57 34.2259 -28.5237 -2.4074 H 1 noname 0.0628 108 H58 31.8388 -32.3877 -0.7104 H 1 noname 0.0622 109 H59 35.0819 -30.7377 -2.8064 H 1 noname 0.0622 110 H60 33.8948 -32.6777 -1.9634 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 7 1 7 5 8 1 8 5 9 1 9 5 51 1 10 6 10 1 11 6 52 1 12 7 53 1 13 7 54 1 14 7 55 1 15 8 11 1 16 8 12 1 17 8 13 1 18 9 14 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