@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444274 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 37.2206 -3.5441 7.7352 S 1 noname -0.1151 2 O1 38.0595 -2.3010 7.2052 O.2 1 noname -0.1974 3 O2 37.8905 -4.9300 8.1382 O.2 1 noname -0.1974 4 N1 36.3295 -3.0521 9.0832 N.3 1 noname 0.0109 5 C1 35.9855 -3.8460 6.5523 C.2 1 noname 0.0183 6 C2 35.6415 -4.0080 9.8763 C.3 1 noname 0.0401 7 C3 36.2725 -1.6930 9.4902 C.3 1 noname 0.0401 8 C4 35.2865 -2.7670 5.9843 C.2 1 noname 0.0207 9 C5 35.6585 -5.1579 6.1673 C.2 1 noname 0.0207 10 C6 36.1434 -3.8989 11.3233 C.3 1 noname 0.0609 11 C7 36.7704 -1.5940 10.9403 C.3 1 noname 0.0609 12 C8 34.2695 -2.9959 5.0414 C.2 1 noname -0.0112 13 C9 34.6435 -5.3839 5.2224 C.2 1 noname -0.0112 14 O3 36.0694 -2.5379 11.7523 O.3 1 noname -0.3785 15 C10 33.9325 -4.3118 4.6475 C.2 1 noname 0.0077 16 N2 32.9685 -4.6628 3.7455 N.3 1 noname -0.1330 17 C11 32.0984 -3.8808 3.0396 C.2 1 noname 0.0958 18 O4 32.1024 -2.6378 3.1906 O.2 1 noname -0.2732 19 C12 31.1764 -4.4697 2.1297 C.2 1 noname 0.0014 20 C13 30.2314 -3.7277 1.3777 C.2 1 noname 0.0799 21 C14 31.1584 -5.8657 1.9207 C.2 1 noname 0.0521 22 N3 29.3903 -4.3657 0.5278 N.2 1 noname -0.2371 23 N4 30.1203 -2.3807 1.4788 N.3 1 noname -0.0930 24 N5 30.2933 -6.4396 1.0538 N.2 1 noname -0.2602 25 C15 29.4073 -5.7046 0.3518 C.2 1 noname 0.0983 26 C16 29.1893 -1.5936 0.7458 C.3 1 noname 0.0129 27 N6 28.5683 -6.3155 -0.5050 N.3 1 noname -0.0672 28 C17 29.5732 -1.5146 -0.7460 C.3 1 noname -0.0349 29 C18 29.1762 -0.1776 1.3479 C.3 1 noname -0.0349 30 C19 27.6152 -5.6055 -1.2799 C.3 1 noname 0.0000 31 C20 28.5882 -0.6156 -1.5079 C.3 1 noname -0.0255 32 C21 28.1882 0.7233 0.5899 C.3 1 noname -0.0255 33 C22 26.8282 -6.5865 -2.1548 C.3 1 noname -0.0522 34 C23 28.5622 0.7933 -0.8979 C.3 1 noname 0.0542 35 O5 27.6052 1.5854 -1.5868 O.3 1 noname -0.3930 36 H1 34.5725 -3.7939 9.8483 H 1 noname 0.0469 37 H2 35.8124 -5.0169 9.5013 H 1 noname 0.0469 38 H3 36.8864 -1.0620 8.8493 H 1 noname 0.0469 39 H4 35.2394 -1.3480 9.4413 H 1 noname 0.0469 40 H5 35.5175 -1.8129 6.2614 H 1 noname 0.0639 41 H6 36.1564 -5.9489 6.5753 H 1 noname 0.0639 42 H7 35.5244 -4.5188 11.9723 H 1 noname 0.0580 43 H8 37.1774 -4.2439 11.3773 H 1 noname 0.0580 44 H9 37.8393 -1.8070 10.9733 H 1 noname 0.0580 45 H10 36.5944 -0.5870 11.3193 H 1 noname 0.0580 46 H11 33.7875 -2.1889 4.6515 H 1 noname 0.0639 47 H12 34.4214 -6.3448 4.9554 H 1 noname 0.0639 48 H13 32.8924 -5.6148 3.5876 H 1 noname 0.1374 49 H14 31.8043 -6.4766 2.4207 H 1 noname 0.0849 50 H15 30.6963 -1.9217 2.1088 H 1 noname 0.1299 51 H16 28.1893 -2.0206 0.8439 H 1 noname 0.0468 52 H17 28.6232 -7.2785 -0.5939 H 1 noname 0.1311 53 H18 30.5812 -1.1076 -0.8419 H 1 noname 0.0283 54 H19 29.5512 -2.5095 -1.1899 H 1 noname 0.0283 55 H20 30.1762 0.2553 1.2899 H 1 noname 0.0283 56 H21 28.8752 -0.2326 2.3949 H 1 noname 0.0283 57 H22 26.9212 -5.0765 -0.6239 H 1 noname 0.0430 58 H23 28.1232 -4.8835 -1.9228 H 1 noname 0.0430 59 H24 28.8962 -0.5495 -2.5518 H 1 noname 0.0293 60 H25 27.5892 -1.0525 -1.4599 H 1 noname 0.0293 61 H26 27.1792 0.3223 0.6940 H 1 noname 0.0293 62 H27 28.2172 1.7263 1.0180 H 1 noname 0.0293 63 H28 26.0952 -6.0364 -2.7448 H 1 noname 0.0243 64 H29 27.5101 -7.1104 -2.8258 H 1 noname 0.0243 65 H30 26.3112 -7.3104 -1.5238 H 1 noname 0.0243 66 H31 29.5461 1.2523 -1.0038 H 1 noname 0.0600 67 H32 27.5322 2.5064 -1.2618 H 1 noname 0.2104 @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 36 1 11 6 37 1 12 7 11 1 13 7 38 1 14 7 39 1 15 8 12 1 16 8 40 1 17 9 13 2 18 9 41 1 19 10 14 1 20 10 42 1 21 10 43 1 22 11 14 1 23 11 44 1 24 11 45 1 25 12 15 2 26 12 46 1 27 13 15 1 28 13 47 1 29 15 16 1 30 16 17 1 31 16 48 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 49 1 40 22 25 2 41 23 26 1 42 23 50 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 51 1 48 27 30 1 49 27 52 1 50 28 31 1 51 28 53 1 52 28 54 1 53 29 32 1 54 29 55 1 55 29 56 1 56 30 33 1 57 30 57 1 58 30 58 1 59 31 34 1 60 31 59 1 61 31 60 1 62 32 34 1 63 32 61 1 64 32 62 1 65 33 63 1 66 33 64 1 67 33 65 1 68 34 35 1 69 34 66 1 70 35 67 1 @SUBSTRUCTURE 1 noname 1