@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439937 72 77 1 SMALL USER_CHARGES @ATOM 1 S1 19.2681 -13.2986 0.6262 S.3 1 noname -0.1998 2 C1 17.5370 -13.1795 0.6613 C.2 1 noname 0.0381 3 C2 19.3131 -11.6295 0.1753 C.2 1 noname 0.0198 4 C3 16.6899 -14.2565 1.0034 C.2 1 noname 0.0011 5 C4 17.0229 -11.9075 0.3514 C.2 1 noname 0.0191 6 C5 18.0600 -11.0095 0.0674 C.2 1 noname 0.0013 7 C6 20.5000 -10.9195 -0.0646 C.2 1 noname -0.0230 8 C7 17.2059 -15.5355 1.3365 C.2 1 noname 0.0090 9 C8 15.2968 -14.0234 1.0114 C.2 1 noname -0.0248 10 C9 15.6258 -11.6814 0.3734 C.2 1 noname 0.0055 11 C10 17.9929 -9.6434 -0.2825 C.2 1 noname -0.0373 12 C11 20.4290 -9.5604 -0.4175 C.2 1 noname -0.0523 13 C12 16.8209 -16.1915 2.5326 C.2 1 noname 0.0537 14 C13 18.1049 -16.1915 0.4655 C.2 1 noname -0.0200 15 C14 14.7738 -12.7583 0.6964 C.2 1 noname -0.0214 16 N1 15.1068 -10.4703 0.0505 N.3 1 noname -0.1316 17 C15 19.1779 -8.9243 -0.5254 C.2 1 noname -0.0549 18 O1 15.9678 -15.5674 3.4106 O.3 1 noname -0.1934 19 C16 17.3188 -17.4784 2.8456 C.2 1 noname 0.0217 20 C17 18.6059 -17.4664 0.7745 C.2 1 noname -0.0510 21 C18 14.1697 -9.7883 0.7545 C.2 1 noname 0.1367 22 C19 15.5217 -16.1394 4.5797 C.2 1 noname -0.0514 23 C20 16.8887 -18.0814 4.0517 C.2 1 noname 0.0918 24 C21 18.2148 -18.1094 1.9587 C.2 1 noname -0.0099 25 O2 13.6506 -10.2352 1.8036 O.2 1 noname -0.2709 26 C22 13.7806 -8.4592 0.2746 C.3 1 noname 0.0729 27 N2 14.6396 -15.4103 5.3408 N.3 1 noname -0.1049 28 C23 15.9916 -17.4194 4.9108 C.2 1 noname 0.0683 29 O3 17.2887 -19.2194 4.3848 O.2 1 noname -0.2932 30 N3 14.9616 -7.5641 0.2286 N.3 1 noname -0.2903 31 C24 14.0235 -15.8612 6.5548 C.3 1 noname 0.0286 32 C25 14.2395 -14.0922 4.9408 C.3 1 noname 0.0286 33 C26 14.7635 -6.4790 -0.7593 C.3 1 noname 0.0221 34 C27 15.2516 -7.0100 1.5737 C.3 1 noname 0.0221 35 C28 12.4964 -15.8292 6.3849 C.3 1 noname 0.0599 36 C29 12.7144 -14.0591 4.7609 C.3 1 noname 0.0599 37 C30 15.0195 -6.9750 -2.1902 C.3 1 noname 0.0559 38 C31 16.7225 -6.5880 1.6927 C.3 1 noname 0.0559 39 O4 12.0884 -14.5331 5.9520 O.3 1 noname -0.3786 40 O5 16.3305 -7.5139 -2.2912 O.3 1 noname -0.3949 41 O6 16.9635 -6.0799 2.9978 O.3 1 noname -0.3949 42 H1 21.4050 -11.3844 0.0184 H 1 noname 0.0637 43 H2 14.6488 -14.7774 1.2455 H 1 noname 0.0630 44 H3 17.1018 -9.1583 -0.3605 H 1 noname 0.0629 45 H4 21.2849 -9.0343 -0.5945 H 1 noname 0.0623 46 H5 18.3929 -15.7484 -0.4084 H 1 noname 0.0630 47 H6 13.7617 -12.6253 0.7035 H 1 noname 0.0639 48 H7 15.4817 -10.0203 -0.7224 H 1 noname 0.1371 49 H8 19.1288 -7.9373 -0.7784 H 1 noname 0.0622 50 H9 19.2518 -17.9284 0.1346 H 1 noname 0.0623 51 H10 18.5848 -19.0374 2.1707 H 1 noname 0.0631 52 H11 13.0105 -8.0361 0.9226 H 1 noname 0.0527 53 H12 13.3555 -8.5871 -0.7193 H 1 noname 0.0527 54 H13 15.7016 -17.8853 5.7669 H 1 noname 0.0702 55 H14 14.2995 -15.1822 7.3629 H 1 noname 0.0459 56 H15 14.3095 -16.8682 6.8489 H 1 noname 0.0459 57 H16 14.7025 -13.7601 4.0109 H 1 noname 0.0459 58 H17 14.5145 -13.3862 5.7259 H 1 noname 0.0459 59 H18 13.7494 -6.0819 -0.6862 H 1 noname 0.0454 60 H19 15.4615 -5.6630 -0.5722 H 1 noname 0.0454 61 H20 14.6065 -6.1539 1.7777 H 1 noname 0.0454 62 H21 15.0705 -7.7670 2.3387 H 1 noname 0.0454 63 H22 12.0174 -16.0601 7.3370 H 1 noname 0.0580 64 H23 12.1964 -16.5732 5.6449 H 1 noname 0.0580 65 H24 12.3914 -13.0371 4.5619 H 1 noname 0.0580 66 H25 12.4324 -14.6941 3.9199 H 1 noname 0.0580 67 H26 14.2934 -7.7399 -2.4642 H 1 noname 0.0576 68 H27 14.9245 -6.1369 -2.8802 H 1 noname 0.0576 69 H28 17.3625 -7.4540 1.5238 H 1 noname 0.0576 70 H29 16.9615 -5.8169 0.9628 H 1 noname 0.0576 71 H30 16.5664 -7.8399 -3.1842 H 1 noname 0.2100 72 H31 17.8895 -5.7989 3.1579 H 1 noname 0.2100 @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 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 16 48 1 31 17 49 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 50 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 51 1 44 26 30 1 45 26 52 1 46 26 53 1 47 27 31 1 48 27 32 1 49 28 54 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 55 1 54 31 56 1 55 32 36 1 56 32 57 1 57 32 58 1 58 33 37 1 59 33 59 1 60 33 60 1 61 34 38 1 62 34 61 1 63 34 62 1 64 35 39 1 65 35 63 1 66 35 64 1 67 36 39 1 68 36 65 1 69 36 66 1 70 37 40 1 71 37 67 1 72 37 68 1 73 38 41 1 74 38 69 1 75 38 70 1 76 40 71 1 77 41 72 1 @SUBSTRUCTURE 1 noname 1