@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3199 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 13.5764 -5.9790 4.5699 O.2 1 noname -0.2573 2 C1 12.5843 -5.2649 4.6330 C.2 1 noname 0.0948 3 O2 12.4403 -4.4049 5.6410 O.3 1 noname -0.2045 4 C2 11.6543 -5.2479 3.6130 C.2 1 noname 0.0281 5 C3 13.5632 -4.0268 6.4391 C.3 1 noname 0.0708 6 C4 12.0253 -5.5538 2.2870 C.2 1 noname 0.0192 7 C5 10.3222 -4.8628 3.8660 C.2 1 noname 0.0192 8 C6 13.2392 -2.7618 7.2452 C.3 1 noname -0.0103 9 C7 13.9192 -5.0818 7.4962 C.3 1 noname -0.0258 10 C8 11.0982 -5.4488 1.2380 C.2 1 noname 0.0604 11 C9 9.3902 -4.7518 2.8201 C.2 1 noname 0.0604 12 C10 14.2601 -2.8187 8.3842 C.3 1 noname -0.0475 13 C11 13.3661 -1.4587 6.4232 C.3 1 noname -0.0225 14 C12 14.3342 -4.3048 8.7552 C.3 1 noname -0.0504 15 O3 11.5212 -5.7437 -0.0139 O.3 1 noname -0.2755 16 C13 9.7681 -5.0388 1.4880 C.2 1 noname 0.0530 17 O4 8.1381 -4.3327 3.1181 O.3 1 noname -0.2755 18 C14 12.4351 -1.4257 5.2762 C.2 1 noname -0.0666 19 C15 8.8721 -4.9097 0.4361 C.2 1 noname 0.1031 20 C16 11.0410 -1.4116 5.4902 C.2 1 noname -0.0479 21 C17 12.9250 -1.4416 3.9542 C.2 1 noname -0.0479 22 O5 9.2431 -4.3597 -0.5918 O.2 1 noname -0.2873 23 C18 7.5820 -5.4167 0.4551 C.2 1 noname 0.0562 24 C19 10.1519 -1.4346 4.4023 C.2 1 noname -0.0313 25 C20 12.0370 -1.4636 2.8643 C.2 1 noname -0.0313 26 C21 7.3910 -6.8076 0.6322 C.2 1 noname 0.0517 27 C22 6.4520 -4.5766 0.2632 C.2 1 noname 0.0411 28 C23 10.6509 -1.4685 3.0873 C.2 1 noname -0.0019 29 O6 8.4460 -7.6376 0.8012 O.3 1 noname -0.2772 30 C24 6.0979 -7.3566 0.6242 C.2 1 noname 0.0017 31 C25 6.5680 -3.2096 0.0932 C.2 1 noname 0.0947 32 C26 5.1609 -5.1486 0.2512 C.2 1 noname -0.0086 33 O7 9.8048 -1.5345 2.0354 O.3 1 noname -0.2861 34 C27 4.9839 -6.5285 0.4333 C.2 1 noname -0.0188 35 O8 5.8769 -2.6085 -0.7147 O.2 1 noname -0.2580 36 O9 7.4069 -2.4915 0.8193 O.3 1 noname -0.2180 37 H1 14.4362 -3.8328 5.8111 H 1 noname 0.0612 38 H2 12.9842 -5.8338 2.0760 H 1 noname 0.0658 39 H3 10.0312 -4.6338 4.8181 H 1 noname 0.0658 40 H4 12.2361 -2.8467 7.6692 H 1 noname 0.0333 41 H5 14.7372 -5.7098 7.1412 H 1 noname 0.0293 42 H6 13.0481 -5.7008 7.7172 H 1 noname 0.0293 43 H7 13.9411 -2.2127 9.2332 H 1 noname 0.0270 44 H8 15.2361 -2.4837 8.0292 H 1 noname 0.0270 45 H9 13.1571 -0.6087 7.0742 H 1 noname 0.0319 46 H10 14.3971 -1.3717 6.0742 H 1 noname 0.0319 47 H11 13.6321 -4.5157 9.5643 H 1 noname 0.0267 48 H12 15.3451 -4.5717 9.0633 H 1 noname 0.0267 49 H13 10.8501 -5.6007 -0.7158 H 1 noname 0.2182 50 H14 7.9771 -4.1607 4.0702 H 1 noname 0.2182 51 H15 10.6720 -1.3996 6.4413 H 1 noname 0.0626 52 H16 13.9310 -1.4536 3.7813 H 1 noname 0.0626 53 H17 9.1459 -1.4396 4.5683 H 1 noname 0.0650 54 H18 12.4000 -1.4925 1.9113 H 1 noname 0.0650 55 H19 8.2099 -8.5826 0.9163 H 1 noname 0.2182 56 H20 5.9679 -8.3606 0.7533 H 1 noname 0.0650 57 H21 4.3389 -4.5575 0.1132 H 1 noname 0.0631 58 H22 8.8658 -1.6894 2.2724 H 1 noname 0.2181 59 H23 4.0448 -6.9285 0.4243 H 1 noname 0.0623 60 H24 7.4279 -1.5465 0.5613 H 1 noname 0.2216 @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 37 1 10 6 10 1 11 6 38 1 12 7 11 2 13 7 39 1 14 8 12 1 15 8 13 1 16 8 40 1 17 9 14 1 18 9 41 1 19 9 42 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 14 1 25 12 43 1 26 12 44 1 27 13 18 1 28 13 45 1 29 13 46 1 30 14 47 1 31 14 48 1 32 15 49 1 33 16 19 1 34 17 50 1 35 18 20 2 36 18 21 1 37 19 22 2 38 19 23 1 39 20 24 1 40 20 51 1 41 21 25 2 42 21 52 1 43 23 26 2 44 23 27 1 45 24 28 2 46 24 53 1 47 25 28 1 48 25 54 1 49 26 29 1 50 26 30 1 51 27 31 1 52 27 32 2 53 28 33 1 54 29 55 1 55 30 34 2 56 30 56 1 57 31 35 2 58 31 36 1 59 32 34 1 60 32 57 1 61 33 58 1 62 34 59 1 63 36 60 1 @SUBSTRUCTURE 1 noname 1