@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444280 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 14.1258 -22.4818 5.6342 S 1 noname -0.1151 2 O1 14.0848 -23.4968 6.8583 O.2 1 noname -0.1974 3 O2 14.4518 -20.9338 5.8023 O.2 1 noname -0.1974 4 N1 15.2338 -23.0608 4.4993 N.3 1 noname 0.0109 5 C1 12.6028 -22.6438 4.8133 C.2 1 noname 0.0183 6 C2 15.7917 -24.3638 4.5983 C.3 1 noname 0.0401 7 C3 15.5797 -22.2727 3.3703 C.3 1 noname 0.0401 8 C4 12.0707 -23.9228 4.5774 C.2 1 noname 0.0207 9 C5 11.9007 -21.5127 4.3653 C.2 1 noname 0.0207 10 C6 15.4827 -25.1427 3.3103 C.3 1 noname 0.0609 11 C7 15.2577 -23.0637 2.0933 C.3 1 noname 0.0609 12 C8 10.8476 -24.0667 3.9004 C.2 1 noname -0.0112 13 C9 10.6767 -21.6577 3.6894 C.2 1 noname -0.0112 14 O3 15.8526 -24.3597 2.1744 O.3 1 noname -0.3785 15 C10 10.1316 -22.9396 3.4465 C.2 1 noname 0.0077 16 N2 8.9575 -23.2116 2.8045 N.3 1 noname -0.1330 17 C11 8.0385 -22.3625 2.2565 C.2 1 noname 0.0959 18 O4 8.2154 -21.1235 2.3036 O.2 1 noname -0.2732 19 C12 6.8674 -22.8755 1.6316 C.2 1 noname 0.0016 20 C13 5.8533 -22.0605 1.0706 C.2 1 noname 0.0799 21 C14 6.6473 -24.2675 1.5386 C.2 1 noname 0.0521 22 N3 4.7633 -22.6274 0.4976 N.2 1 noname -0.2369 23 N4 5.9153 -20.7074 1.0896 N.3 1 noname -0.0921 24 N5 5.5363 -24.7694 0.9516 N.2 1 noname -0.2601 25 C15 4.5892 -23.9644 0.4277 C.2 1 noname 0.0984 26 C16 4.9032 -19.8604 0.5607 C.3 1 noname 0.0265 27 N6 3.4972 -24.5074 -0.1402 N.3 1 noname -0.0670 28 C17 4.7732 -19.9613 -0.9652 C.3 1 noname 0.0111 29 C18 5.2352 -18.3833 0.8057 C.3 1 noname -0.0235 30 C19 2.4571 -23.7233 -0.7072 C.3 1 noname 0.0029 31 N7 4.3811 -18.6233 -1.4151 N.3 1 noname -0.3150 32 C20 5.2001 -17.7382 -0.5831 C.3 1 noname -0.0032 33 C21 1.3350 -24.6273 -1.2411 C.3 1 noname -0.0404 34 C22 1.8220 -25.5022 -2.4081 C.3 1 noname -0.0549 35 C23 0.6719 -26.3602 -2.9500 C.3 1 noname -0.0653 36 H1 15.3827 -24.9027 5.4524 H 1 noname 0.0469 37 H2 16.8727 -24.2797 4.7154 H 1 noname 0.0469 38 H3 15.0217 -21.3357 3.3713 H 1 noname 0.0469 39 H4 16.6477 -22.0527 3.3994 H 1 noname 0.0469 40 H5 12.5757 -24.7487 4.8964 H 1 noname 0.0639 41 H6 12.2797 -20.5797 4.5294 H 1 noname 0.0639 42 H7 16.0456 -26.0767 3.3054 H 1 noname 0.0580 43 H8 14.4166 -25.3677 3.2654 H 1 noname 0.0580 44 H9 14.1756 -23.1627 1.9883 H 1 noname 0.0580 45 H10 15.6546 -22.5346 1.2264 H 1 noname 0.0580 46 H11 10.4776 -25.0047 3.7404 H 1 noname 0.0639 47 H12 10.1966 -20.8146 3.3814 H 1 noname 0.0639 48 H13 8.7455 -24.1536 2.7326 H 1 noname 0.1374 49 H14 7.3263 -24.9285 1.9156 H 1 noname 0.0849 50 H15 6.6852 -20.2894 1.5067 H 1 noname 0.1300 51 H16 3.9412 -20.0873 1.0257 H 1 noname 0.0482 52 H17 3.4181 -25.4734 -0.1572 H 1 noname 0.1312 53 H18 5.7321 -20.2293 -1.4132 H 1 noname 0.0444 54 H19 4.0171 -20.6973 -1.2442 H 1 noname 0.0444 55 H20 6.2202 -18.2553 1.2567 H 1 noname 0.0296 56 H21 4.4731 -17.9362 1.4458 H 1 noname 0.0296 57 H22 2.8521 -23.1173 -1.5251 H 1 noname 0.0433 58 H23 2.0410 -23.0633 0.0558 H 1 noname 0.0433 59 H24 3.4161 -18.4922 -1.1021 H 1 noname 0.1222 60 H25 4.7681 -16.7382 -0.5381 H 1 noname 0.0428 61 H26 6.2111 -17.6872 -0.9911 H 1 noname 0.0428 62 H27 0.5160 -23.9962 -1.5881 H 1 noname 0.0279 63 H28 0.9710 -25.2643 -0.4340 H 1 noname 0.0279 64 H29 2.6229 -26.1582 -2.0650 H 1 noname 0.0264 65 H30 2.1999 -24.8642 -3.2080 H 1 noname 0.0264 66 H31 -0.1350 -25.7162 -3.3020 H 1 noname 0.0230 67 H32 0.2969 -27.0152 -2.1620 H 1 noname 0.0230 68 H33 1.0339 -26.9682 -3.7800 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 36 1 11 6 37 1 12 7 11 1 13 7 38 1 14 7 39 1 15 8 12 1 16 8 40 1 17 9 13 2 18 9 41 1 19 10 14 1 20 10 42 1 21 10 43 1 22 11 14 1 23 11 44 1 24 11 45 1 25 12 15 2 26 12 46 1 27 13 15 1 28 13 47 1 29 15 16 1 30 16 17 1 31 16 48 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 49 1 40 22 25 2 41 23 26 1 42 23 50 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 51 1 48 27 30 1 49 27 52 1 50 28 31 1 51 28 53 1 52 28 54 1 53 29 32 1 54 29 55 1 55 29 56 1 56 30 33 1 57 30 57 1 58 30 58 1 59 31 32 1 60 31 59 1 61 32 60 1 62 32 61 1 63 33 34 1 64 33 62 1 65 33 63 1 66 34 35 1 67 34 64 1 68 34 65 1 69 35 66 1 70 35 67 1 71 35 68 1 @SUBSTRUCTURE 1 noname 1