@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444265 74 78 1 SMALL USER_CHARGES @ATOM 1 S1 37.9705 -23.0684 8.1328 S 1 noname -0.1151 2 O1 38.7054 -24.4653 8.3378 O.2 1 noname -0.1974 3 O2 37.3194 -22.2453 9.3278 O.2 1 noname -0.1974 4 N1 39.0974 -22.0793 7.3558 N.3 1 noname 0.0109 5 C1 36.7234 -23.2703 6.9408 C.2 1 noname 0.0183 6 C2 39.2224 -20.6983 7.6659 C.3 1 noname 0.0401 7 C3 39.9044 -22.6043 6.3129 C.3 1 noname 0.0401 8 C4 35.9474 -22.1663 6.5499 C.2 1 noname 0.0207 9 C5 36.4884 -24.5223 6.3459 C.2 1 noname 0.0207 10 C6 39.0123 -19.8752 6.3849 C.3 1 noname 0.0609 11 C7 39.6734 -21.7733 5.0409 C.3 1 noname 0.0609 12 C8 34.9483 -22.3092 5.5709 C.2 1 noname -0.0112 13 C9 35.4863 -24.6642 5.3719 C.2 1 noname -0.0112 14 O3 39.8423 -20.3872 5.3420 O.3 1 noname -0.3785 15 C10 34.7032 -23.5642 4.9670 C.2 1 noname 0.0077 16 N2 33.7612 -23.8321 4.0150 N.3 1 noname -0.1330 17 C11 32.8742 -22.9981 3.3951 C.2 1 noname 0.0959 18 O4 32.8731 -21.7730 3.6551 O.2 1 noname -0.2732 19 C12 31.9451 -23.5100 2.4461 C.2 1 noname 0.0018 20 C13 31.0081 -22.7060 1.7481 C.2 1 noname 0.0800 21 C14 31.9011 -24.8890 2.1491 C.2 1 noname 0.0522 22 N3 30.1470 -23.2750 0.8702 N.2 1 noname -0.2366 23 N4 30.9390 -21.3620 1.9132 N.3 1 noname -0.0930 24 N5 31.0120 -25.3939 1.2631 N.2 1 noname -0.2598 25 C15 30.1300 -24.6019 0.6202 C.2 1 noname 0.0985 26 C16 30.0200 -20.5159 1.2322 C.3 1 noname 0.0129 27 N6 29.2549 -25.1459 -0.2456 N.3 1 noname -0.0640 28 C17 30.4440 -19.0559 1.4693 C.3 1 noname -0.0349 29 C18 28.5790 -20.7219 1.7413 C.3 1 noname -0.0349 30 C19 28.2869 -24.3738 -0.9456 C.3 1 noname 0.0280 31 C20 29.4819 -18.0898 0.7583 C.3 1 noname -0.0255 32 C21 27.6139 -19.7598 1.0303 C.3 1 noname -0.0255 33 C22 27.4818 -25.2367 -1.8285 C.2 1 noname -0.0511 34 C23 28.0449 -18.3028 1.2553 C.3 1 noname 0.0542 35 C24 28.0948 -25.9217 -2.8975 C.2 1 noname -0.0366 36 C25 26.0928 -25.3817 -1.6275 C.2 1 noname -0.0366 37 O5 27.1698 -17.4378 0.5434 O.3 1 noname -0.3930 38 C26 27.3348 -26.7417 -3.7494 C.2 1 noname -0.0062 39 C27 25.3307 -26.2006 -2.4784 C.2 1 noname -0.0062 40 C28 25.9517 -26.8816 -3.5414 C.2 1 noname 0.0231 41 F1 25.2457 -27.6396 -4.3313 F 1 noname -0.1655 42 H1 38.4903 -20.3953 8.4139 H 1 noname 0.0469 43 H2 40.2243 -20.5092 8.0519 H 1 noname 0.0469 44 H3 39.6514 -23.6463 6.1189 H 1 noname 0.0469 45 H4 40.9543 -22.5372 6.6019 H 1 noname 0.0469 46 H5 36.1113 -21.2552 6.9779 H 1 noname 0.0639 47 H6 37.0473 -25.3302 6.6209 H 1 noname 0.0639 48 H7 39.2703 -18.8332 6.5760 H 1 noname 0.0580 49 H8 37.9673 -19.9332 6.0789 H 1 noname 0.0580 50 H9 38.6623 -21.9462 4.6710 H 1 noname 0.0580 51 H10 40.3903 -22.0692 4.2760 H 1 noname 0.0580 52 H11 34.4063 -21.4862 5.3150 H 1 noname 0.0639 53 H12 35.3303 -25.5822 4.9529 H 1 noname 0.0639 54 H13 33.7192 -24.7591 3.7391 H 1 noname 0.1374 55 H14 32.5390 -25.5409 2.6042 H 1 noname 0.0849 56 H15 31.5720 -20.9429 2.5162 H 1 noname 0.1299 57 H16 30.0610 -20.7179 0.1592 H 1 noname 0.0468 58 H17 29.2859 -26.1038 -0.3906 H 1 noname 0.1315 59 H18 30.4429 -18.8418 2.5393 H 1 noname 0.0283 60 H19 31.4509 -18.9028 1.0783 H 1 noname 0.0283 61 H20 28.5429 -20.5408 2.8163 H 1 noname 0.0283 62 H21 28.2569 -21.7438 1.5453 H 1 noname 0.0283 63 H22 27.6468 -23.8658 -0.2195 H 1 noname 0.0483 64 H23 28.7888 -23.6158 -1.5515 H 1 noname 0.0483 65 H24 29.7859 -17.0628 0.9643 H 1 noname 0.0293 66 H25 29.5239 -18.2638 -0.3175 H 1 noname 0.0293 67 H26 26.6079 -19.9048 1.4254 H 1 noname 0.0293 68 H27 27.6119 -19.9778 -0.0385 H 1 noname 0.0293 69 H28 27.9899 -18.0677 2.3194 H 1 noname 0.0600 70 H29 29.0988 -25.8237 -3.0554 H 1 noname 0.0627 71 H30 25.6338 -24.8906 -0.8594 H 1 noname 0.0627 72 H31 26.2288 -17.5097 0.8054 H 1 noname 0.2104 73 H32 27.7907 -27.2336 -4.5184 H 1 noname 0.0653 74 H33 24.3267 -26.2976 -2.3234 H 1 noname 0.0653 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 42 1 11 6 43 1 12 7 11 1 13 7 44 1 14 7 45 1 15 8 12 1 16 8 46 1 17 9 13 2 18 9 47 1 19 10 14 1 20 10 48 1 21 10 49 1 22 11 14 1 23 11 50 1 24 11 51 1 25 12 15 2 26 12 52 1 27 13 15 1 28 13 53 1 29 15 16 1 30 16 17 1 31 16 54 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 55 1 40 22 25 2 41 23 26 1 42 23 56 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 57 1 48 27 30 1 49 27 58 1 50 28 31 1 51 28 59 1 52 28 60 1 53 29 32 1 54 29 61 1 55 29 62 1 56 30 33 1 57 30 63 1 58 30 64 1 59 31 34 1 60 31 65 1 61 31 66 1 62 32 34 1 63 32 67 1 64 32 68 1 65 33 35 2 66 33 36 1 67 34 37 1 68 34 69 1 69 35 38 1 70 35 70 1 71 36 39 2 72 36 71 1 73 37 72 1 74 38 40 2 75 38 73 1 76 39 40 1 77 39 74 1 78 40 41 1 @SUBSTRUCTURE 1 noname 1