@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440362 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 35.7794 -13.0274 -1.1319 O.2 1 noname -0.2533 2 C1 36.1564 -12.4683 -0.0778 C.2 1 noname 0.1241 3 N1 36.7343 -11.2543 -0.2638 N.3 1 noname -0.1301 4 N2 35.9363 -13.0313 1.1381 N.3 1 noname -0.1121 5 C2 37.3452 -10.4083 0.6171 C.2 1 noname -0.0359 6 C3 35.3943 -14.2492 1.4201 C.2 1 noname -0.0192 7 C4 37.7022 -9.1503 0.0972 C.2 1 noname -0.0287 8 C5 37.6722 -10.6822 1.9622 C.2 1 noname -0.0287 9 N3 35.1922 -14.7412 2.6682 N.3 1 noname 0.0058 10 C6 34.9882 -15.2392 0.5352 C.2 1 noname 0.0291 11 C7 38.3381 -8.1863 0.8972 C.2 1 noname -0.0305 12 C8 38.3042 -9.7142 2.7592 C.2 1 noname -0.0305 13 N4 34.7212 -15.9521 2.5892 N.2 1 noname -0.3044 14 C9 35.4342 -14.1302 3.8712 C.2 1 noname -0.0222 15 C10 34.5702 -16.3121 1.3042 C.2 1 noname 0.0308 16 C11 38.6521 -8.4412 2.2512 C.2 1 noname -0.0093 17 C12 35.2511 -12.7421 4.0642 C.2 1 noname -0.0466 18 C13 35.8551 -14.9051 4.9742 C.2 1 noname -0.0466 19 C14 34.0631 -17.6130 0.8113 C.3 1 noname 0.0585 20 N5 39.2750 -7.5342 3.0832 N.3 1 noname 0.0656 21 C15 35.5081 -12.1451 5.3103 C.2 1 noname -0.0625 22 C16 36.1111 -14.3111 6.2222 C.2 1 noname -0.0625 23 C17 33.6991 -18.5410 1.9893 C.3 1 noname -0.0545 24 C18 32.7981 -17.4060 -0.0475 C.3 1 noname -0.0545 25 C19 35.1401 -18.3170 -0.0415 C.3 1 noname -0.0545 26 N6 39.5480 -7.7861 4.3263 N.2 1 noname -0.1766 27 C20 39.7270 -6.2781 2.8713 C.2 1 noname 0.0531 28 C21 35.9421 -12.9250 6.3973 C.2 1 noname -0.0776 29 N7 40.1329 -6.7771 4.8823 N.2 1 noname -0.0875 30 N8 40.2580 -5.8321 4.0153 N.2 1 noname -0.1295 31 C22 39.7020 -5.4531 1.6604 C.3 1 noname 0.0662 32 C23 36.2060 -12.2840 7.6953 C.3 1 noname -0.0059 33 H1 36.7013 -10.9383 -1.1807 H 1 noname 0.1385 34 H2 36.1833 -12.5023 1.9032 H 1 noname 0.1398 35 H3 37.4932 -8.9242 -0.8757 H 1 noname 0.0640 36 H4 37.4892 -11.5901 2.3782 H 1 noname 0.0640 37 H5 35.0112 -15.2061 -0.4836 H 1 noname 0.0674 38 H6 38.5641 -7.2952 0.4663 H 1 noname 0.0643 39 H7 38.5211 -9.9531 3.7272 H 1 noname 0.0643 40 H8 34.9141 -12.1571 3.3013 H 1 noname 0.0643 41 H9 35.9861 -15.9121 4.8683 H 1 noname 0.0643 42 H10 35.3711 -11.1391 5.4243 H 1 noname 0.0626 43 H11 36.4210 -14.8920 7.0023 H 1 noname 0.0626 44 H12 32.9251 -18.0800 2.6053 H 1 noname 0.0240 45 H13 34.5790 -18.7300 2.6064 H 1 noname 0.0240 46 H14 33.3251 -19.4920 1.6094 H 1 noname 0.0240 47 H15 33.0281 -16.7960 -0.9225 H 1 noname 0.0240 48 H16 32.0231 -16.9100 0.5394 H 1 noname 0.0240 49 H17 32.4201 -18.3719 -0.3845 H 1 noname 0.0240 50 H18 34.7680 -19.2849 -0.3785 H 1 noname 0.0240 51 H19 35.3870 -17.7140 -0.9165 H 1 noname 0.0240 52 H20 36.0430 -18.4739 0.5504 H 1 noname 0.0240 53 H21 40.1669 -4.4881 1.8654 H 1 noname 0.0310 54 H22 40.2579 -5.9481 0.8654 H 1 noname 0.0310 55 H23 38.6699 -5.2851 1.3504 H 1 noname 0.0310 56 H24 36.5320 -13.0150 8.4363 H 1 noname 0.0279 57 H25 36.9869 -11.5310 7.5783 H 1 noname 0.0279 58 H26 35.2970 -11.8020 8.0563 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 34 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 35 1 14 8 12 2 15 8 36 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 37 1 20 11 16 2 21 11 38 1 22 12 16 1 23 12 39 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 40 1 31 18 22 2 32 18 41 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 1 37 20 27 1 38 21 28 2 39 21 42 1 40 22 28 1 41 22 43 1 42 23 44 1 43 23 45 1 44 23 46 1 45 24 47 1 46 24 48 1 47 24 49 1 48 25 50 1 49 25 51 1 50 25 52 1 51 26 29 2 52 27 30 2 53 27 31 1 54 28 32 1 55 29 30 1 56 31 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1