@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444283 74 77 1 SMALL USER_CHARGES @ATOM 1 S1 12.4274 -16.0102 7.5720 S 1 noname -0.1151 2 O1 12.7243 -17.3851 8.3151 O.2 1 noname -0.1974 3 O2 12.1563 -14.6503 8.3511 O.2 1 noname -0.1974 4 N1 13.7102 -15.7402 6.5081 N.3 1 noname 0.0109 5 C1 11.1044 -16.2672 6.4751 C.2 1 noname 0.0183 6 C2 14.0232 -14.4312 6.0542 C.3 1 noname 0.0401 7 C3 14.4382 -16.8271 5.9552 C.3 1 noname 0.0401 8 C4 10.7933 -17.5621 6.0272 C.2 1 noname 0.0207 9 C5 10.3524 -15.1782 6.0042 C.2 1 noname 0.0207 10 C6 13.9131 -14.3952 4.5223 C.3 1 noname 0.0609 11 C7 14.3191 -16.7760 4.4243 C.3 1 noname 0.0609 12 C8 9.7353 -17.7640 5.1253 C.2 1 noname -0.0112 13 C9 9.2934 -15.3811 5.1023 C.2 1 noname -0.0112 14 O3 14.6680 -15.4711 3.9624 O.3 1 noname -0.3785 15 C10 8.9683 -16.6810 4.6504 C.2 1 noname 0.0077 16 N2 7.9643 -17.0089 3.7855 N.3 1 noname -0.1330 17 C11 7.0513 -16.2119 3.1536 C.2 1 noname 0.0958 18 O4 7.0652 -14.9729 3.3306 O.2 1 noname -0.2733 19 C12 6.0733 -16.7848 2.2917 C.2 1 noname 0.0012 20 C13 5.0883 -16.0288 1.6077 C.2 1 noname 0.0797 21 C14 6.0292 -18.1777 2.0697 C.2 1 noname 0.0520 22 N3 4.1852 -16.6487 0.8078 N.2 1 noname -0.2374 23 N4 5.0052 -14.6838 1.7208 N.3 1 noname -0.0949 24 N5 5.1022 -18.7346 1.2578 N.2 1 noname -0.2604 25 C15 4.1772 -17.9866 0.6239 C.2 1 noname 0.0983 26 C16 4.0302 -13.8938 1.0548 C.3 1 noname 0.0055 27 N6 3.2732 -18.5875 -0.1719 N.3 1 noname -0.0670 28 C17 4.2111 -12.4038 1.3958 C.3 1 noname -0.0158 29 C18 2.2672 -17.8705 -0.8708 C.3 1 noname 0.0029 30 C19 4.0561 -12.1568 2.9078 C.3 1 noname -0.0007 31 C20 5.5830 -11.8918 0.9219 C.3 1 noname -0.0468 32 C21 1.3902 -18.8335 -1.6827 C.3 1 noname -0.0404 33 N7 4.1991 -10.7248 3.2098 N.3 1 noname -0.3163 34 C22 5.7500 -10.4168 1.3150 C.3 1 noname -0.0403 35 C23 2.1981 -19.5244 -2.7936 C.3 1 noname -0.0549 36 C24 5.5370 -10.2498 2.8269 C.3 1 noname -0.0048 37 C25 1.2971 -20.4593 -3.6105 C.3 1 noname -0.0653 38 H1 15.0431 -14.1832 6.3493 H 1 noname 0.0469 39 H2 13.3392 -13.6982 6.4813 H 1 noname 0.0469 40 H3 15.4870 -16.7400 6.2392 H 1 noname 0.0469 41 H4 14.0482 -17.7790 6.3152 H 1 noname 0.0469 42 H5 11.3392 -18.3590 6.3552 H 1 noname 0.0639 43 H6 10.5763 -14.2332 6.3172 H 1 noname 0.0639 44 H7 12.8672 -14.4941 4.2294 H 1 noname 0.0580 45 H8 14.3001 -13.4472 4.1504 H 1 noname 0.0580 46 H9 13.2941 -17.0040 4.1304 H 1 noname 0.0580 47 H10 14.9911 -17.5109 3.9804 H 1 noname 0.0580 48 H11 9.5243 -18.7129 4.8144 H 1 noname 0.0639 49 H12 8.7704 -14.5671 4.7863 H 1 noname 0.0639 50 H13 7.8893 -17.9548 3.5945 H 1 noname 0.1374 51 H14 6.7002 -18.7986 2.5207 H 1 noname 0.0849 52 H15 5.6462 -14.2278 2.2868 H 1 noname 0.1296 53 H16 4.1261 -14.0257 -0.0240 H 1 noname 0.0435 54 H17 3.0312 -14.2087 1.3618 H 1 noname 0.0435 55 H18 3.3142 -19.5504 -0.2679 H 1 noname 0.1312 56 H19 3.4341 -11.8418 0.8749 H 1 noname 0.0329 57 H20 2.7271 -17.1455 -1.5458 H 1 noname 0.0433 58 H21 1.6362 -17.3395 -0.1558 H 1 noname 0.0433 59 H22 4.8080 -12.7237 3.4598 H 1 noname 0.0431 60 H23 3.0661 -12.4847 3.2248 H 1 noname 0.0431 61 H24 6.3789 -12.4757 1.3859 H 1 noname 0.0271 62 H25 5.6550 -11.9867 -0.1619 H 1 noname 0.0271 63 H26 0.5762 -18.2664 -2.1357 H 1 noname 0.0279 64 H27 0.9672 -19.5863 -1.0167 H 1 noname 0.0279 65 H28 4.1261 -10.6248 4.2248 H 1 noname 0.1222 66 H29 5.0160 -9.8128 0.7790 H 1 noname 0.0279 67 H30 6.7519 -10.0808 1.0490 H 1 noname 0.0279 68 H31 3.0070 -20.1073 -2.3526 H 1 noname 0.0264 69 H32 2.6220 -18.7694 -3.4565 H 1 noname 0.0264 70 H33 6.3009 -10.8087 3.3699 H 1 noname 0.0427 71 H34 5.6249 -9.1938 3.0839 H 1 noname 0.0427 72 H35 0.4891 -19.8872 -4.0674 H 1 noname 0.0230 73 H36 0.8751 -21.2262 -2.9595 H 1 noname 0.0230 74 H37 1.8850 -20.9372 -4.3934 H 1 noname 0.0230 @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 38 1 11 6 39 1 12 7 11 1 13 7 40 1 14 7 41 1 15 8 12 1 16 8 42 1 17 9 13 2 18 9 43 1 19 10 14 1 20 10 44 1 21 10 45 1 22 11 14 1 23 11 46 1 24 11 47 1 25 12 15 2 26 12 48 1 27 13 15 1 28 13 49 1 29 15 16 1 30 16 17 1 31 16 50 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 51 1 40 22 25 2 41 23 26 1 42 23 52 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 53 1 47 26 54 1 48 27 29 1 49 27 55 1 50 28 30 1 51 28 31 1 52 28 56 1 53 29 32 1 54 29 57 1 55 29 58 1 56 30 33 1 57 30 59 1 58 30 60 1 59 31 34 1 60 31 61 1 61 31 62 1 62 32 35 1 63 32 63 1 64 32 64 1 65 33 36 1 66 33 65 1 67 34 36 1 68 34 66 1 69 34 67 1 70 35 37 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 37 72 1 76 37 73 1 77 37 74 1 @SUBSTRUCTURE 1 noname 1