@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439952 70 76 1 SMALL USER_CHARGES @ATOM 1 S1 17.0238 -15.1225 -0.8062 S.3 1 noname -0.1998 2 C1 16.1308 -13.7104 -1.2741 C.2 1 noname 0.0381 3 C2 17.6588 -14.2085 0.5168 C.2 1 noname 0.0198 4 C3 15.2637 -13.6684 -2.3891 C.2 1 noname 0.0011 5 C4 16.3337 -12.5854 -0.4571 C.2 1 noname 0.0191 6 C5 17.2198 -12.8794 0.5849 C.2 1 noname 0.0013 7 C6 18.5528 -14.7284 1.4669 C.2 1 noname -0.0230 8 C7 14.9956 -14.8224 -3.1691 C.2 1 noname 0.0090 9 C8 14.6436 -12.4393 -2.7001 C.2 1 noname -0.0248 10 C9 15.6597 -11.3753 -0.7470 C.2 1 noname 0.0055 11 C10 17.6947 -12.0433 1.6170 C.2 1 noname -0.0373 12 C11 19.0147 -13.8964 2.5020 C.2 1 noname -0.0523 13 C12 14.5336 -16.0224 -2.5730 C.2 1 noname 0.0537 14 C13 15.1546 -14.7814 -4.5721 C.2 1 noname -0.0200 15 C14 14.8436 -11.3073 -1.8920 C.2 1 noname -0.0214 16 N1 15.7236 -10.2752 0.0379 N.3 1 noname -0.1316 17 C15 18.5887 -12.5573 2.5750 C.2 1 noname -0.0549 18 O1 14.3295 -16.0813 -1.2139 O.3 1 noname -0.1934 19 C16 14.2546 -17.1614 -3.3650 C.2 1 noname 0.0217 20 C17 14.8795 -15.9083 -5.3611 C.2 1 noname -0.0510 21 C18 14.9055 -10.0552 1.0980 C.2 1 noname 0.1367 22 C19 13.9175 -17.2153 -0.5529 C.2 1 noname -0.0514 23 C20 13.7975 -18.3294 -2.7109 C.2 1 noname 0.0918 24 C21 14.4325 -17.0963 -4.7620 C.2 1 noname -0.0099 25 O2 15.0265 -8.9661 1.7010 O.2 1 noname -0.2709 26 C22 13.9164 -11.0332 1.5880 C.3 1 noname 0.0729 27 N2 13.8214 -17.1483 0.8161 N.3 1 noname -0.1049 28 C23 13.6334 -18.3583 -1.3149 C.2 1 noname 0.0683 29 O3 13.5345 -19.3704 -3.3549 O.2 1 noname -0.2932 30 N3 12.9524 -11.4192 0.5351 N.3 1 noname -0.2923 31 C24 14.1794 -15.9512 1.5201 C.3 1 noname 0.0286 32 C25 13.3964 -18.2193 1.6721 C.3 1 noname 0.0286 33 C26 12.2543 -12.6652 0.8971 C.3 1 noname 0.0113 34 C27 11.9663 -10.3551 0.2601 C.3 1 noname 0.0113 35 C28 15.3054 -16.2671 2.5162 C.3 1 noname 0.0599 36 C29 14.5163 -18.5392 2.6752 C.3 1 noname 0.0599 37 C30 11.3462 -13.1002 -0.2618 C.3 1 noname 0.0081 38 C31 11.0492 -10.7931 -0.8928 C.3 1 noname 0.0081 39 O4 14.9023 -17.3471 3.3572 O.3 1 noname -0.3786 40 N4 10.3622 -12.0501 -0.5607 N.3 1 noname -0.3141 41 H1 18.8627 -15.6984 1.4059 H 1 noname 0.0637 42 H2 14.0145 -12.3653 -3.5020 H 1 noname 0.0630 43 H3 17.4087 -11.0683 1.6830 H 1 noname 0.0629 44 H4 19.6637 -14.2634 3.1990 H 1 noname 0.0623 45 H5 15.4806 -13.9283 -5.0300 H 1 noname 0.0630 46 H6 14.3575 -10.4392 -2.1199 H 1 noname 0.0639 47 H7 16.3546 -9.5792 -0.1989 H 1 noname 0.1371 48 H8 18.9307 -11.9562 3.3251 H 1 noname 0.0622 49 H9 15.0035 -15.8653 -6.3731 H 1 noname 0.0623 50 H10 14.2345 -17.9093 -5.3480 H 1 noname 0.0631 51 H11 14.4674 -11.9162 1.9151 H 1 noname 0.0527 52 H12 13.3834 -10.6242 2.4481 H 1 noname 0.0527 53 H13 13.3164 -19.2213 -0.8788 H 1 noname 0.0702 54 H14 13.3103 -15.5921 2.0742 H 1 noname 0.0459 55 H15 14.5213 -15.1491 0.8652 H 1 noname 0.0459 56 H16 12.5153 -17.8952 2.2272 H 1 noname 0.0459 57 H17 13.1413 -19.1343 1.1441 H 1 noname 0.0459 58 H18 12.9843 -13.4521 1.0782 H 1 noname 0.0443 59 H19 11.6562 -12.5181 1.7982 H 1 noname 0.0443 60 H20 12.4783 -9.4381 -0.0338 H 1 noname 0.0443 61 H21 11.3652 -10.1571 1.1491 H 1 noname 0.0443 62 H22 15.5143 -15.3881 3.1253 H 1 noname 0.0580 63 H23 16.2064 -16.5471 1.9692 H 1 noname 0.0580 64 H24 14.1603 -19.2712 3.3993 H 1 noname 0.0580 65 H25 15.3753 -18.9512 2.1432 H 1 noname 0.0580 66 H26 10.8212 -14.0131 0.0182 H 1 noname 0.0441 67 H27 11.9552 -13.3001 -1.1457 H 1 noname 0.0441 68 H28 11.6432 -10.9271 -1.7988 H 1 noname 0.0441 69 H29 10.3042 -10.0170 -1.0708 H 1 noname 0.0441 70 H30 9.8371 -11.8820 0.3002 H 1 noname 0.1223 @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 76 40 70 1 @SUBSTRUCTURE 1 noname 1