@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444248 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 27.0985 -22.1095 2.9466 O.2 1 noname -0.2732 2 C1 27.0434 -23.3284 2.6586 C.2 1 noname 0.0958 3 N1 28.0304 -24.1614 3.0987 N.3 1 noname -0.1355 4 C2 25.9734 -23.8234 1.8647 C.2 1 noname 0.0015 5 C3 29.1034 -23.8233 3.8607 C.2 1 noname -0.0128 6 C4 24.9263 -23.0123 1.3617 C.2 1 noname 0.0799 7 C5 25.8974 -25.1924 1.5297 C.2 1 noname 0.0521 8 C6 29.0213 -22.9453 4.9638 C.2 1 noname -0.0066 9 C7 30.3393 -24.4243 3.5578 C.2 1 noname -0.0477 10 N2 23.9403 -23.5643 0.6138 N.2 1 noname -0.2371 11 N3 24.8633 -21.6803 1.6058 N.3 1 noname -0.0930 12 N4 24.8853 -25.6793 0.7758 N.2 1 noname -0.2602 13 C8 30.1612 -22.6462 5.7399 C.2 1 noname 0.0067 14 C9 31.4803 -24.1342 4.3248 C.2 1 noname -0.0448 15 C10 23.9023 -24.8803 0.3128 C.2 1 noname 0.0983 16 C11 23.8413 -20.8202 1.1169 C.3 1 noname 0.0129 17 O2 30.1482 -21.8032 6.8139 O.3 1 noname -0.2763 18 C12 31.3892 -23.2462 5.4099 C.2 1 noname -0.0315 19 N5 22.9162 -25.4072 -0.4360 N.3 1 noname -0.0670 20 C13 23.9752 -20.6012 -0.4030 C.3 1 noname -0.0349 21 C14 23.9612 -19.4692 1.8429 C.3 1 noname -0.0349 22 C15 28.9672 -21.1141 7.2359 C.3 1 noname 0.0423 23 C16 21.8532 -24.6282 -0.9620 C.3 1 noname 0.0029 24 C17 22.8982 -19.6262 -0.9030 C.3 1 noname -0.0255 25 C18 22.8822 -18.4921 1.3490 C.3 1 noname -0.0255 26 C19 20.9131 -25.5261 -1.7780 C.3 1 noname -0.0404 27 C20 23.0052 -18.2811 -0.1679 C.3 1 noname 0.0542 28 C21 19.7591 -24.7001 -2.3669 C.3 1 noname -0.0549 29 O3 21.9651 -17.4210 -0.6099 O.3 1 noname -0.3930 30 C22 18.8240 -25.5951 -3.1889 C.3 1 noname -0.0653 31 H1 27.9904 -25.0834 2.8037 H 1 noname 0.1374 32 H2 26.6093 -25.8483 1.8528 H 1 noname 0.0849 33 H3 28.1233 -22.5263 5.2049 H 1 noname 0.0666 34 H4 30.4143 -25.0733 2.7738 H 1 noname 0.0639 35 H5 25.5483 -21.2883 2.1698 H 1 noname 0.1299 36 H6 32.3743 -24.5682 4.0958 H 1 noname 0.0624 37 H7 22.8612 -21.2482 1.3409 H 1 noname 0.0468 38 H8 32.2202 -23.0401 5.9649 H 1 noname 0.0650 39 H9 22.9382 -26.3582 -0.6230 H 1 noname 0.1312 40 H10 24.9622 -20.1941 -0.6279 H 1 noname 0.0283 41 H11 23.8572 -21.5482 -0.9290 H 1 noname 0.0283 42 H12 24.9472 -19.0391 1.6590 H 1 noname 0.0283 43 H13 23.8352 -19.6221 2.9150 H 1 noname 0.0283 44 H14 29.2101 -20.5001 8.1040 H 1 noname 0.0535 45 H15 28.6011 -20.4661 6.4370 H 1 noname 0.0535 46 H16 28.1911 -21.8281 7.5150 H 1 noname 0.0535 47 H17 22.2552 -23.8451 -1.6090 H 1 noname 0.0433 48 H18 21.2942 -24.1682 -0.1459 H 1 noname 0.0433 49 H19 23.0302 -19.4621 -1.9729 H 1 noname 0.0293 50 H20 21.9111 -20.0571 -0.7289 H 1 noname 0.0293 51 H21 21.8951 -18.8951 1.5810 H 1 noname 0.0293 52 H22 23.0041 -17.5361 1.8581 H 1 noname 0.0293 53 H23 20.5061 -26.3041 -1.1319 H 1 noname 0.0279 54 H24 21.4741 -25.9911 -2.5909 H 1 noname 0.0279 55 H25 23.9681 -17.8210 -0.3928 H 1 noname 0.0600 56 H26 20.1641 -23.9190 -3.0129 H 1 noname 0.0264 57 H27 19.1930 -24.2381 -1.5579 H 1 noname 0.0264 58 H28 21.9661 -16.5360 -0.1888 H 1 noname 0.2104 59 H29 18.4040 -26.3740 -2.5508 H 1 noname 0.0230 60 H30 19.3780 -26.0570 -4.0058 H 1 noname 0.0230 61 H31 18.0140 -24.9930 -3.5998 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 2 13 7 32 1 14 8 13 1 15 8 33 1 16 9 14 2 17 9 34 1 18 10 15 2 19 11 16 1 20 11 35 1 21 12 15 1 22 13 17 1 23 13 18 2 24 14 18 1 25 14 36 1 26 15 19 1 27 16 20 1 28 16 21 1 29 16 37 1 30 17 22 1 31 18 38 1 32 19 23 1 33 19 39 1 34 20 24 1 35 20 40 1 36 20 41 1 37 21 25 1 38 21 42 1 39 21 43 1 40 22 44 1 41 22 45 1 42 22 46 1 43 23 26 1 44 23 47 1 45 23 48 1 46 24 27 1 47 24 49 1 48 24 50 1 49 25 27 1 50 25 51 1 51 25 52 1 52 26 28 1 53 26 53 1 54 26 54 1 55 27 29 1 56 27 55 1 57 28 30 1 58 28 56 1 59 28 57 1 60 29 58 1 61 30 59 1 62 30 60 1 63 30 61 1 @SUBSTRUCTURE 1 noname 1