@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443637 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 15.6456 -5.6935 -0.1748 O.2 1 noname -0.2784 2 C1 15.0665 -6.6184 0.4371 C.2 1 noname 0.0792 3 N1 13.7505 -6.7904 0.5092 N.3 1 noname 0.0517 4 C2 15.6395 -7.6384 1.1442 C.2 1 noname 0.0758 5 C3 13.5405 -7.8853 1.2492 C.2 1 noname -0.0547 6 N2 14.6954 -8.3763 1.6222 N.2 1 noname -0.2007 7 C4 16.9624 -7.8123 1.3052 C.2 1 noname 0.0208 8 N3 12.3475 -8.4393 1.5653 N.3 1 noname -0.0077 9 C5 17.5543 -8.8332 2.0242 C.2 1 noname -0.0425 10 C6 11.1465 -7.9603 1.1583 C.2 1 noname -0.0405 11 C7 17.0762 -10.1621 1.9923 C.2 1 noname -0.0450 12 C8 18.7042 -8.5452 2.7932 C.2 1 noname -0.0450 13 C9 10.2495 -8.8412 0.5264 C.2 1 noname -0.0455 14 C10 10.7615 -6.6193 1.3654 C.2 1 noname -0.0455 15 C11 17.7132 -11.1720 2.7323 C.2 1 noname -0.0574 16 C12 19.3421 -9.5531 3.5342 C.2 1 noname -0.0574 17 C13 9.0025 -8.3782 0.0715 C.2 1 noname -0.0303 18 C14 9.5105 -6.1602 0.9164 C.2 1 noname -0.0303 19 C15 18.8451 -10.8660 3.5073 C.2 1 noname -0.0565 20 C16 8.6235 -7.0372 0.2585 C.2 1 noname -0.0220 21 O2 7.4035 -6.6651 -0.2273 O.3 1 noname -0.2771 22 C17 6.8115 -5.3931 0.0496 C.3 1 noname 0.0768 23 C18 5.4585 -5.3131 -0.6642 C.3 1 noname 0.0707 24 O3 4.6285 -6.3810 -0.2172 O.3 1 noname -0.3765 25 C19 3.3606 -6.5219 -0.8491 C.3 1 noname 0.0702 26 C20 2.6446 -7.7408 -0.2621 C.3 1 noname 0.0702 27 O4 1.3746 -7.8858 -0.8880 O.3 1 noname -0.3776 28 C21 0.5796 -8.9907 -0.4640 C.3 1 noname 0.0591 29 C22 -0.7373 -9.0036 -1.2459 C.3 1 noname 0.0160 30 N4 -0.4674 -9.1406 -2.6778 N.3 1 noname -0.3282 31 H1 13.0735 -6.2324 0.0983 H 1 noname 0.1401 32 H2 17.5643 -7.1383 0.8923 H 1 noname 0.0653 33 H3 12.3585 -9.2702 2.0643 H 1 noname 0.1367 34 H4 16.2622 -10.4031 1.4253 H 1 noname 0.0628 35 H5 19.0781 -7.5962 2.8193 H 1 noname 0.0628 36 H6 10.5055 -9.8181 0.3825 H 1 noname 0.0640 37 H7 11.3924 -5.9732 1.8404 H 1 noname 0.0640 38 H8 17.3561 -12.1269 2.7063 H 1 noname 0.0622 39 H9 20.1681 -9.3311 4.0923 H 1 noname 0.0622 40 H10 8.3675 -9.0221 -0.4003 H 1 noname 0.0650 41 H11 9.2535 -5.1852 1.0665 H 1 noname 0.0650 42 H12 19.3050 -11.5969 4.0483 H 1 noname 0.0622 43 H13 7.4495 -4.5861 -0.3153 H 1 noname 0.0596 44 H14 6.6555 -5.2791 1.1236 H 1 noname 0.0596 45 H15 4.9855 -4.3571 -0.4402 H 1 noname 0.0590 46 H16 5.6195 -5.3950 -1.7402 H 1 noname 0.0590 47 H17 2.7585 -5.6289 -0.6771 H 1 noname 0.0590 48 H18 3.4965 -6.6669 -1.9210 H 1 noname 0.0590 49 H19 3.2475 -8.6318 -0.4401 H 1 noname 0.0590 50 H20 2.5126 -7.6018 0.8108 H 1 noname 0.0590 51 H21 0.3616 -8.9007 0.6009 H 1 noname 0.0579 52 H22 1.1145 -9.9236 -0.6460 H 1 noname 0.0579 53 H23 -1.2754 -8.0726 -1.0679 H 1 noname 0.0449 54 H24 -1.3473 -9.8426 -0.9129 H 1 noname 0.0449 55 H25 -1.3634 -9.0376 -3.1568 H 1 noname 0.1185 56 H26 0.1074 -8.3376 -2.9418 H 1 noname 0.1185 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 1 7 4 7 2 8 5 8 1 9 5 6 2 10 7 9 1 11 7 32 1 12 8 10 1 13 8 33 1 14 9 11 2 15 9 12 1 16 10 13 2 17 10 14 1 18 11 15 1 19 11 34 1 20 12 16 2 21 12 35 1 22 13 17 1 23 13 36 1 24 14 18 2 25 14 37 1 26 15 19 2 27 15 38 1 28 16 19 1 29 16 39 1 30 17 20 2 31 17 40 1 32 18 20 1 33 18 41 1 34 19 42 1 35 20 21 1 36 21 22 1 37 22 23 1 38 22 43 1 39 22 44 1 40 23 24 1 41 23 45 1 42 23 46 1 43 24 25 1 44 25 26 1 45 25 47 1 46 25 48 1 47 26 27 1 48 26 49 1 49 26 50 1 50 27 28 1 51 28 29 1 52 28 51 1 53 28 52 1 54 29 30 1 55 29 53 1 56 29 54 1 57 30 55 1 58 30 56 1 @SUBSTRUCTURE 1 noname 1