@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4039 78 83 1 SMALL USER_CHARGES @ATOM 1 S1 2.2900 0.0880 1.4088 S.3 1 noname -0.0515 2 S2 2.6329 0.6540 3.3688 S.3 1 noname -0.0515 3 C1 0.6880 0.6910 1.1409 C.2 1 noname -0.0179 4 C2 3.4799 2.1590 3.2069 C.2 1 noname -0.0179 5 N1 -0.4210 0.0431 1.5500 N.3 1 noname 0.0103 6 C3 0.3449 1.8881 0.5010 C.2 1 noname 0.0339 7 N2 4.6828 2.2721 2.6080 N.3 1 noname 0.0103 8 C4 3.0348 3.4061 3.6530 C.2 1 noname 0.0339 9 C5 -1.4940 0.7732 1.1890 C.2 1 noname -0.0239 10 C6 -0.4471 -1.2017 2.2410 C.3 1 noname -0.0509 11 C7 -1.0520 1.9231 0.5340 C.2 1 noname 0.0063 12 C8 1.2209 2.8551 -0.0459 C.2 1 noname 0.1009 13 C9 5.0588 3.5691 2.6480 C.2 1 noname -0.0239 14 C10 5.3807 1.1532 2.0620 C.3 1 noname -0.0509 15 C11 4.0558 4.2921 3.3030 C.2 1 noname 0.0063 16 C12 1.8038 3.7051 4.2840 C.2 1 noname 0.1009 17 C13 -2.8661 0.5252 1.3931 C.2 1 noname 0.0268 18 C14 -1.9751 2.8692 0.0491 C.2 1 noname -0.0317 19 O1 0.7398 3.8812 -0.5808 O.2 1 noname -0.2737 20 N3 2.5688 2.6782 -0.0058 N.3 1 noname -0.1376 21 C15 6.2067 4.2212 2.1441 C.2 1 noname 0.0268 22 C16 4.1737 5.6822 3.4941 C.2 1 noname -0.0317 23 O2 1.5457 4.8952 4.5770 O.2 1 noname -0.2737 24 N4 0.8867 2.7282 4.5251 N.3 1 noname -0.1376 25 O3 -3.2381 -0.5926 2.0851 O.3 1 noname -0.1429 26 C17 -3.7901 1.4833 0.9191 C.2 1 noname -0.0045 27 C18 -3.3491 2.6392 0.2461 C.2 1 noname -0.0382 28 C19 3.5198 3.5242 -0.4848 C.2 1 noname -0.0222 29 O4 7.1316 3.5162 1.4292 O.3 1 noname -0.1429 30 C20 6.3126 5.6192 2.3241 C.2 1 noname -0.0045 31 C21 5.3127 6.3412 3.0011 C.2 1 noname -0.0382 32 C22 -0.3562 2.8723 5.0601 C.2 1 noname -0.0222 33 C23 -4.3152 -1.3306 1.8072 C.2 1 noname 0.1576 34 C24 4.6607 2.9503 -1.0777 C.2 1 noname -0.0361 35 C25 3.4507 4.9283 -0.3507 C.2 1 noname -0.0361 36 C26 8.4425 3.7643 1.4212 C.2 1 noname 0.1576 37 C27 -1.3493 1.9783 4.6142 C.2 1 noname -0.0361 38 C28 -0.6943 3.8283 6.0441 C.2 1 noname -0.0361 39 O5 -4.9662 -1.2075 0.7792 O.2 1 noname -0.2508 40 C29 -4.6592 -2.3735 2.7272 C.3 1 noname 0.0224 41 C30 5.7066 3.7613 -1.5486 C.2 1 noname -0.0544 42 C31 4.4956 5.7413 -0.8216 C.2 1 noname -0.0544 43 O6 8.9995 4.4324 2.2803 O.2 1 noname -0.2508 44 C32 9.2325 3.1374 0.4033 C.3 1 noname 0.0224 45 C33 -2.6633 2.0584 5.1052 C.2 1 noname -0.0544 46 C34 -2.0074 3.9083 6.5402 C.2 1 noname -0.0544 47 C35 5.6246 5.1584 -1.4216 C.2 1 noname -0.0620 48 C36 -2.9934 3.0274 6.0663 C.2 1 noname -0.0620 49 H1 -1.0021 -1.9337 1.6521 H 1 noname 0.0436 50 H2 -0.9381 -1.0767 3.2070 H 1 noname 0.0436 51 H3 0.5577 -1.5867 2.4121 H 1 noname 0.0436 52 H4 4.8207 0.7473 1.2211 H 1 noname 0.0436 53 H5 5.4827 0.3802 2.8261 H 1 noname 0.0436 54 H6 6.3767 1.4112 1.7131 H 1 noname 0.0436 55 H7 -1.6651 3.7112 -0.4357 H 1 noname 0.0629 56 H8 2.8897 1.8462 0.3681 H 1 noname 0.1374 57 H9 3.4477 6.2142 3.9731 H 1 noname 0.0629 58 H10 1.1167 1.8373 4.2311 H 1 noname 0.1374 59 H11 -4.7902 1.3434 1.0672 H 1 noname 0.0651 60 H12 -4.0302 3.3183 -0.0957 H 1 noname 0.0623 61 H13 7.1176 6.1213 1.9482 H 1 noname 0.0651 62 H14 5.4076 7.3493 3.1242 H 1 noname 0.0623 63 H15 4.7346 1.9363 -1.1646 H 1 noname 0.0639 64 H16 2.6476 5.3633 0.1032 H 1 noname 0.0639 65 H17 -1.1183 1.2664 3.9233 H 1 noname 0.0639 66 H18 0.0116 4.4674 6.4072 H 1 noname 0.0639 67 H19 -5.5223 -2.9325 2.3633 H 1 noname 0.0336 68 H20 -3.8123 -3.0505 2.8362 H 1 noname 0.0336 69 H21 -4.8973 -1.9355 3.6963 H 1 noname 0.0336 70 H22 6.5296 3.3354 -1.9756 H 1 noname 0.0623 71 H23 4.4406 6.7554 -0.7186 H 1 noname 0.0623 72 H24 10.2884 3.3734 0.5433 H 1 noname 0.0336 73 H25 9.0934 2.0584 0.4544 H 1 noname 0.0336 74 H26 8.9104 3.4974 -0.5735 H 1 noname 0.0336 75 H27 -3.3753 1.4124 4.7633 H 1 noname 0.0623 76 H28 -2.2434 4.6064 7.2463 H 1 noname 0.0623 77 H29 6.3865 5.7474 -1.7565 H 1 noname 0.0622 78 H30 -3.9474 3.0875 6.4243 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 49 1 19 10 50 1 20 10 51 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 52 1 27 14 53 1 28 14 54 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 1 33 17 26 2 34 18 27 2 35 18 55 1 36 20 28 1 37 20 56 1 38 21 29 1 39 21 30 2 40 22 31 2 41 22 57 1 42 24 32 1 43 24 58 1 44 25 33 1 45 26 27 1 46 26 59 1 47 27 60 1 48 28 34 2 49 28 35 1 50 29 36 1 51 30 31 1 52 30 61 1 53 31 62 1 54 32 37 2 55 32 38 1 56 33 39 2 57 33 40 1 58 34 41 1 59 34 63 1 60 35 42 2 61 35 64 1 62 36 43 2 63 36 44 1 64 37 45 1 65 37 65 1 66 38 46 2 67 38 66 1 68 40 67 1 69 40 68 1 70 40 69 1 71 41 47 2 72 41 70 1 73 42 47 1 74 42 71 1 75 44 72 1 76 44 73 1 77 44 74 1 78 45 48 2 79 45 75 1 80 46 48 1 81 46 76 1 82 47 77 1 83 48 78 1 @SUBSTRUCTURE 1 noname 1