@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439898 78 83 1 SMALL USER_CHARGES @ATOM 1 S1 17.2716 -11.7622 1.1630 S.3 1 noname -0.1998 2 C1 15.6216 -11.7031 0.6291 C.2 1 noname 0.0381 3 C2 17.3735 -10.0672 0.8401 C.2 1 noname 0.0198 4 C3 14.7586 -12.8220 0.6391 C.2 1 noname 0.0011 5 C4 15.1915 -10.4442 0.1751 C.2 1 noname 0.0191 6 C5 16.2115 -9.4932 0.3082 C.2 1 noname 0.0013 7 C6 18.5234 -9.2982 1.0801 C.2 1 noname -0.0230 8 C7 15.1715 -14.0759 1.1601 C.2 1 noname 0.0090 9 C8 13.4506 -12.6510 0.1362 C.2 1 noname -0.0248 10 C9 13.8775 -10.2821 -0.3227 C.2 1 noname 0.0055 11 C10 16.1995 -8.1162 -0.0047 C.2 1 noname -0.0373 12 C11 18.5054 -7.9262 0.7762 C.2 1 noname -0.0523 13 C12 15.7285 -14.1889 2.4581 C.2 1 noname 0.0537 14 C13 15.0125 -15.2509 0.3912 C.2 1 noname -0.0200 15 C14 13.0175 -11.4000 -0.3356 C.2 1 noname -0.0214 16 N1 13.4245 -9.0691 -0.7266 N.3 1 noname -0.1316 17 C15 17.3474 -7.3382 0.2333 C.2 1 noname -0.0549 18 O1 15.8524 -13.0729 3.2491 O.3 1 noname -0.1934 19 C16 16.1424 -15.4437 2.9642 C.2 1 noname 0.0217 20 C17 15.4124 -16.4997 0.8913 C.2 1 noname -0.0510 21 C18 12.7945 -8.8031 -1.8965 C.2 1 noname 0.1367 22 C19 16.4093 -13.0828 4.5061 C.2 1 noname -0.0514 23 C20 16.7033 -15.4837 4.2632 C.2 1 noname 0.0918 24 C21 15.9793 -16.5977 2.1712 C.2 1 noname -0.0099 25 O2 12.5585 -9.6860 -2.7525 O.2 1 noname -0.2709 26 C22 12.3794 -7.4211 -2.1645 C.3 1 noname 0.0729 27 N2 16.4963 -11.8788 5.1622 N.3 1 noname -0.1049 28 C23 16.8393 -14.3107 5.0282 C.2 1 noname 0.0683 29 O3 17.0982 -16.5616 4.7632 O.2 1 noname -0.2932 30 N3 11.4774 -6.9141 -1.1045 N.3 1 noname -0.2903 31 C24 16.9912 -11.6948 6.4952 C.3 1 noname 0.0286 32 C25 16.0553 -10.6668 4.5332 C.3 1 noname 0.0286 33 C26 11.3754 -5.4401 -1.1924 C.3 1 noname 0.0224 34 C27 10.1444 -7.5690 -1.1414 C.3 1 noname 0.0224 35 C28 15.8842 -11.0637 7.3552 C.3 1 noname 0.0599 36 C29 14.9433 -10.0368 5.3852 C.3 1 noname 0.0599 37 C30 10.6654 -4.8431 0.0304 C.3 1 noname 0.0591 38 C31 9.8004 -8.1139 0.2505 C.3 1 noname 0.0591 39 O4 15.4052 -9.8757 6.7253 O.3 1 noname -0.3786 40 O5 10.7313 -3.4211 -0.0324 O.3 1 noname -0.3832 41 O6 10.7553 -9.1028 0.6225 O.3 1 noname -0.3832 42 C32 10.1193 -2.7131 1.0405 C.3 1 noname 0.0356 43 C33 10.5963 -9.6988 1.9055 C.3 1 noname 0.0356 44 H1 19.3603 -9.7312 1.4712 H 1 noname 0.0637 45 H2 12.7926 -13.4329 0.1282 H 1 noname 0.0630 46 H3 15.3755 -7.6682 -0.4006 H 1 noname 0.0629 47 H4 19.3343 -7.3562 0.9482 H 1 noname 0.0623 48 H5 14.6094 -15.2028 -0.5456 H 1 noname 0.0630 49 H6 12.0595 -11.2999 -0.6745 H 1 noname 0.0639 50 H7 13.5895 -8.3171 -0.1376 H 1 noname 0.1371 51 H8 17.3404 -6.3422 0.0113 H 1 noname 0.0622 52 H9 15.2934 -17.3386 0.3234 H 1 noname 0.0623 53 H10 16.2693 -17.5116 2.5223 H 1 noname 0.0631 54 H11 11.8834 -7.3620 -3.1354 H 1 noname 0.0527 55 H12 13.2834 -6.8121 -2.2004 H 1 noname 0.0527 56 H13 17.2562 -14.3756 5.9551 H 1 noname 0.0702 57 H14 17.8421 -11.0127 6.4642 H 1 noname 0.0459 58 H15 17.3151 -12.6137 6.9782 H 1 noname 0.0459 59 H16 15.6702 -10.8147 3.5243 H 1 noname 0.0459 60 H17 16.8942 -9.9718 4.4753 H 1 noname 0.0459 61 H18 12.3773 -5.0111 -1.2294 H 1 noname 0.0454 62 H19 10.8383 -5.1521 -2.0973 H 1 noname 0.0454 63 H20 9.3684 -6.8690 -1.4524 H 1 noname 0.0454 64 H21 10.1324 -8.4079 -1.8404 H 1 noname 0.0454 65 H22 16.2812 -10.8167 8.3402 H 1 noname 0.0580 66 H23 15.0642 -11.7727 7.4672 H 1 noname 0.0580 67 H24 14.6752 -9.0637 4.9733 H 1 noname 0.0580 68 H25 14.0662 -10.6837 5.3743 H 1 noname 0.0580 69 H26 9.6204 -5.1530 0.0415 H 1 noname 0.0579 70 H27 11.1583 -5.1920 0.9384 H 1 noname 0.0579 71 H28 9.8114 -7.3029 0.9785 H 1 noname 0.0579 72 H29 8.8044 -8.5589 0.2245 H 1 noname 0.0579 73 H30 10.2372 -1.6411 0.8776 H 1 noname 0.0529 74 H31 9.0563 -2.9540 1.0846 H 1 noname 0.0529 75 H32 10.5932 -2.9860 1.9835 H 1 noname 0.0529 76 H33 11.3902 -10.4277 2.0625 H 1 noname 0.0529 77 H34 10.6542 -8.9328 2.6795 H 1 noname 0.0529 78 H35 9.6303 -10.2017 1.9615 H 1 noname 0.0529 @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 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 16 50 1 31 17 51 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 52 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 53 1 44 26 30 1 45 26 54 1 46 26 55 1 47 27 31 1 48 27 32 1 49 28 56 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 57 1 54 31 58 1 55 32 36 1 56 32 59 1 57 32 60 1 58 33 37 1 59 33 61 1 60 33 62 1 61 34 38 1 62 34 63 1 63 34 64 1 64 35 39 1 65 35 65 1 66 35 66 1 67 36 39 1 68 36 67 1 69 36 68 1 70 37 40 1 71 37 69 1 72 37 70 1 73 38 41 1 74 38 71 1 75 38 72 1 76 40 42 1 77 41 43 1 78 42 73 1 79 42 74 1 80 42 75 1 81 43 76 1 82 43 77 1 83 43 78 1 @SUBSTRUCTURE 1 noname 1