@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439955 69 75 1 SMALL USER_CHARGES @ATOM 1 S1 12.6654 -6.8132 0.9841 S.3 1 noname -0.1998 2 C1 10.9414 -6.7131 0.8202 C.2 1 noname 0.0381 3 C2 12.7554 -5.1772 0.4352 C.2 1 noname 0.0198 4 C3 10.0674 -7.7900 1.0892 C.2 1 noname 0.0011 5 C4 10.4604 -5.4591 0.4012 C.2 1 noname 0.0191 6 C5 11.5194 -4.5721 0.1702 C.2 1 noname 0.0013 7 C6 13.9613 -4.4782 0.2622 C.2 1 noname -0.0230 8 C7 10.5533 -9.0729 1.4523 C.2 1 noname 0.0090 9 C8 8.6793 -7.5610 0.9653 C.2 1 noname -0.0248 10 C9 9.0674 -5.2440 0.2703 C.2 1 noname 0.0055 11 C10 11.4863 -3.2311 -0.2706 C.2 1 noname -0.0373 12 C11 13.9243 -3.1451 -0.1826 C.2 1 noname -0.0523 13 C12 11.5252 -9.7419 0.6693 C.2 1 noname 0.0537 14 C13 10.0513 -9.7209 2.6033 C.2 1 noname -0.0200 15 C14 8.1883 -6.3090 0.5583 C.2 1 noname -0.0214 16 N1 8.5823 -4.0560 -0.1666 N.3 1 noname -0.1316 17 C15 12.6903 -2.5240 -0.4476 C.2 1 noname -0.0549 18 O1 12.0022 -9.1578 -0.4805 O.3 1 noname -0.1934 19 C16 12.0002 -11.0218 1.0404 C.2 1 noname 0.0217 20 C17 10.5162 -10.9928 2.9743 C.2 1 noname -0.0510 21 C18 7.6143 -3.3219 0.4344 C.2 1 noname 0.1367 22 C19 12.9851 -9.7098 -1.2684 C.2 1 noname -0.0514 23 C20 12.9781 -11.6327 0.2194 C.2 1 noname 0.0918 24 C21 11.4901 -11.6407 2.1994 C.2 1 noname -0.0099 25 O2 7.0293 -3.6979 1.4764 O.2 1 noname -0.2709 26 C22 7.2813 -2.0139 -0.1395 C.3 1 noname 0.0729 27 N2 13.4230 -8.9677 -2.3393 N.3 1 noname -0.1049 28 C23 13.4740 -10.9787 -0.9224 C.2 1 noname 0.0683 29 O3 13.4360 -12.7656 0.4925 O.2 1 noname -0.2932 30 N3 8.4772 -1.1449 -0.2094 N.3 1 noname -0.2903 31 C24 12.8760 -7.6687 -2.6053 C.3 1 noname 0.0286 32 C25 14.4319 -9.3787 -3.2723 C.3 1 noname 0.0286 33 C26 8.8671 -0.6558 1.1325 C.3 1 noname 0.0224 34 C27 8.2131 0.0070 -1.0954 C.3 1 noname 0.0224 35 C28 12.2879 -7.6427 -4.0232 C.3 1 noname 0.0599 36 C29 13.8469 -9.3556 -4.6932 C.3 1 noname 0.0599 37 C30 10.1160 0.2301 1.0286 C.3 1 noname 0.0595 38 C31 9.4741 0.8761 -1.2023 C.3 1 noname 0.0595 39 O4 13.2769 -8.0746 -4.9551 O.3 1 noname -0.3786 40 O5 9.8770 1.2861 0.1016 O.3 1 noname -0.3786 41 H1 14.8533 -4.9331 0.4593 H 1 noname 0.0637 42 H2 8.0133 -8.3129 1.1503 H 1 noname 0.0630 43 H3 10.6073 -2.7570 -0.4656 H 1 noname 0.0629 44 H4 14.7943 -2.6271 -0.3126 H 1 noname 0.0623 45 H5 9.3453 -9.2668 3.1863 H 1 noname 0.0630 46 H6 7.1803 -6.1779 0.4604 H 1 noname 0.0639 47 H7 9.0113 -3.6599 -0.9405 H 1 noname 0.1371 48 H8 12.6672 -1.5550 -0.7675 H 1 noname 0.0622 49 H9 10.1462 -11.4467 3.8103 H 1 noname 0.0623 50 H10 11.8221 -12.5646 2.4824 H 1 noname 0.0631 51 H11 6.5002 -1.5339 0.4535 H 1 noname 0.0527 52 H12 6.8952 -2.1859 -1.1454 H 1 noname 0.0527 53 H13 14.1899 -11.4406 -1.4773 H 1 noname 0.0702 54 H14 13.6759 -6.9287 -2.5433 H 1 noname 0.0459 55 H15 12.0920 -7.3766 -1.9063 H 1 noname 0.0459 56 H16 14.8299 -10.3736 -3.0872 H 1 noname 0.0459 57 H17 15.2608 -8.6696 -3.2252 H 1 noname 0.0459 58 H18 8.0531 -0.0758 1.5716 H 1 noname 0.0454 59 H19 9.0950 -1.4968 1.7886 H 1 noname 0.0454 60 H20 7.3941 0.6081 -0.6973 H 1 noname 0.0454 61 H21 7.9461 -0.3458 -2.0923 H 1 noname 0.0454 62 H22 11.9739 -6.6277 -4.2692 H 1 noname 0.0580 63 H23 11.4229 -8.3066 -4.0711 H 1 noname 0.0580 64 H24 14.6368 -9.5536 -5.4171 H 1 noname 0.0580 65 H25 13.0778 -10.1236 -4.7831 H 1 noname 0.0580 66 H26 10.9609 -0.3687 0.6906 H 1 noname 0.0579 67 H27 10.3470 0.6522 2.0066 H 1 noname 0.0579 68 H28 9.2620 1.7551 -1.8103 H 1 noname 0.0579 69 H29 10.2750 0.3001 -1.6703 H 1 noname 0.0579 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 41 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 42 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 43 1 22 12 17 1 23 12 44 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 45 1 28 15 46 1 29 16 21 1 30 16 47 1 31 17 48 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 49 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 50 1 44 26 30 1 45 26 51 1 46 26 52 1 47 27 31 1 48 27 32 1 49 28 53 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 54 1 54 31 55 1 55 32 36 1 56 32 56 1 57 32 57 1 58 33 37 1 59 33 58 1 60 33 59 1 61 34 38 1 62 34 60 1 63 34 61 1 64 35 39 1 65 35 62 1 66 35 63 1 67 36 39 1 68 36 64 1 69 36 65 1 70 37 40 1 71 37 66 1 72 37 67 1 73 38 40 1 74 38 68 1 75 38 69 1 @SUBSTRUCTURE 1 noname 1