@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439918 70 75 1 SMALL USER_CHARGES @ATOM 1 S1 15.3797 -12.1285 0.9845 S.3 1 noname -0.1998 2 C1 13.6467 -12.0834 0.9375 C.2 1 noname 0.0381 3 C2 15.3766 -10.4805 0.4605 C.2 1 noname 0.0198 4 C3 12.8306 -13.1914 1.2546 C.2 1 noname 0.0011 5 C4 13.0957 -10.8464 0.5586 C.2 1 noname 0.0191 6 C5 14.1066 -9.9174 0.2776 C.2 1 noname 0.0013 7 C6 16.5456 -9.7364 0.2316 C.2 1 noname -0.0230 8 C7 13.3886 -14.4583 1.5606 C.2 1 noname 0.0090 9 C8 11.4306 -13.0143 1.2226 C.2 1 noname -0.0248 10 C9 11.6907 -10.6843 0.5056 C.2 1 noname 0.0055 11 C10 14.0016 -8.5714 -0.1353 C.2 1 noname -0.0373 12 C11 16.4355 -8.3994 -0.1863 C.2 1 noname -0.0523 13 C12 14.2955 -15.0892 0.6747 C.2 1 noname 0.0537 14 C13 13.0255 -15.1292 2.7506 C.2 1 noname -0.0200 15 C14 10.8706 -11.7823 0.8477 C.2 1 noname -0.0214 16 N1 11.1506 -9.5183 0.0737 N.3 1 noname -0.1316 17 C15 15.1675 -7.8184 -0.3682 C.2 1 noname -0.0549 18 O1 14.6254 -14.4812 -0.5131 O.3 1 noname -0.1934 19 C16 14.8514 -16.3511 0.9857 C.2 1 noname 0.0217 20 C17 13.5715 -16.3861 3.0607 C.2 1 noname -0.0510 21 C18 10.0896 -8.8593 0.6017 C.2 1 noname 0.1367 22 C19 15.5264 -15.0021 -1.4130 C.2 1 noname -0.0514 23 C20 15.7583 -16.9220 0.0618 C.2 1 noname 0.0918 24 C21 14.4844 -16.9941 2.1857 C.2 1 noname -0.0099 25 O2 9.4526 -9.2902 1.5888 O.2 1 noname -0.2709 26 C22 9.6916 -7.5663 0.0268 C.3 1 noname 0.0728 27 N2 15.8033 -14.2531 -2.5320 N.3 1 noname -0.1049 28 C23 16.0983 -16.2500 -1.1260 C.2 1 noname 0.0683 29 O3 16.2893 -18.0349 0.2798 O.2 1 noname -0.2932 30 N3 10.5565 -7.1622 -1.1100 N.3 1 noname -0.2954 31 C24 15.1773 -12.9791 -2.7359 C.3 1 noname 0.0286 32 C25 16.7232 -14.6210 -3.5699 C.3 1 noname 0.0286 33 C26 10.1524 -7.8511 -2.3580 C.3 1 noname -0.0041 34 C27 10.5495 -5.6932 -1.2890 C.3 1 noname -0.0041 35 C28 16.2632 -11.8970 -2.8369 C.3 1 noname 0.0599 36 C29 17.8061 -13.5370 -3.6948 C.3 1 noname 0.0599 37 C30 11.3513 -7.9700 -3.3079 C.3 1 noname -0.0524 38 C31 11.5214 -5.0291 -0.3049 C.3 1 noname -0.0524 39 O4 17.1931 -12.2590 -3.8568 O.3 1 noname -0.3786 40 H1 17.4625 -10.1624 0.3666 H 1 noname 0.0637 41 H2 10.8066 -13.7912 1.4476 H 1 noname 0.0630 42 H3 13.0975 -8.1233 -0.2672 H 1 noname 0.0629 43 H4 17.2774 -7.8484 -0.3572 H 1 noname 0.0623 44 H5 12.3655 -14.7031 3.4037 H 1 noname 0.0630 45 H6 9.8546 -11.6932 0.8047 H 1 noname 0.0639 46 H7 11.5956 -9.0823 -0.6672 H 1 noname 0.1371 47 H8 15.0924 -6.8463 -0.6691 H 1 noname 0.0622 48 H9 13.3055 -16.8561 3.9267 H 1 noname 0.0623 49 H10 14.8743 -17.9070 2.4238 H 1 noname 0.0631 50 H11 9.7595 -6.8302 0.8278 H 1 noname 0.0527 51 H12 8.6505 -7.6212 -0.2961 H 1 noname 0.0527 52 H13 16.7643 -16.6860 -1.7609 H 1 noname 0.0702 53 H14 14.4882 -12.6990 -1.9389 H 1 noname 0.0459 54 H15 14.6182 -13.0040 -3.6728 H 1 noname 0.0459 55 H16 17.2171 -15.5749 -3.4048 H 1 noname 0.0459 56 H17 16.1802 -14.6809 -4.5138 H 1 noname 0.0459 57 H18 9.8064 -8.8620 -2.1419 H 1 noname 0.0427 58 H19 9.3434 -7.3091 -2.8499 H 1 noname 0.0427 59 H20 10.8774 -5.4321 -2.2959 H 1 noname 0.0427 60 H21 9.5444 -5.2952 -1.1419 H 1 noname 0.0427 61 H22 16.7831 -11.8140 -1.8828 H 1 noname 0.0580 62 H23 15.8071 -10.9380 -3.0818 H 1 noname 0.0580 63 H24 18.4231 -13.5339 -2.7938 H 1 noname 0.0580 64 H25 18.4361 -13.7479 -4.5587 H 1 noname 0.0580 65 H26 11.0563 -8.5360 -4.1908 H 1 noname 0.0243 66 H27 11.6913 -6.9820 -3.6148 H 1 noname 0.0243 67 H28 12.1663 -8.4910 -2.8039 H 1 noname 0.0243 68 H29 11.5613 -3.9581 -0.5049 H 1 noname 0.0243 69 H30 11.1923 -5.1871 0.7220 H 1 noname 0.0243 70 H31 12.5163 -5.4551 -0.4349 H 1 noname 0.0243 @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 40 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 41 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 42 1 22 12 17 1 23 12 43 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 44 1 28 15 45 1 29 16 21 1 30 16 46 1 31 17 47 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 48 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 49 1 44 26 30 1 45 26 50 1 46 26 51 1 47 27 31 1 48 27 32 1 49 28 52 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 53 1 54 31 54 1 55 32 36 1 56 32 55 1 57 32 56 1 58 33 37 1 59 33 57 1 60 33 58 1 61 34 38 1 62 34 59 1 63 34 60 1 64 35 39 1 65 35 61 1 66 35 62 1 67 36 39 1 68 36 63 1 69 36 64 1 70 37 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 75 38 70 1 @SUBSTRUCTURE 1 noname 1