@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447262 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 8.7956 -10.4088 3.0208 S 1 noname 0.0459 2 O1 10.1345 -9.9998 3.7728 O.2 1 noname -0.1914 3 O2 8.3756 -11.9137 2.7288 O.2 1 noname -0.1914 4 C1 8.7925 -9.4778 1.4819 C.3 1 noname 0.0725 5 C2 7.4596 -9.6528 3.9528 C.3 1 noname 0.0700 6 C3 7.3775 -9.3197 0.8930 C.3 1 noname 0.0232 7 C4 6.2016 -9.6117 3.0778 C.3 1 noname 0.0149 8 N1 6.3795 -8.7917 1.8580 N.3 1 noname -0.2964 9 C5 6.8825 -10.6286 0.2560 C.3 1 noname -0.0483 10 C6 6.5605 -7.3557 2.1770 C.3 1 noname 0.0159 11 C7 6.0135 -6.4527 1.0511 C.3 1 noname 0.0413 12 N2 6.2984 -5.0737 1.3262 N.3 1 noname -0.1306 13 C8 4.4875 -6.6246 0.9112 C.3 1 noname 0.0338 14 C9 7.1344 -4.3627 0.5233 C.2 1 noname -0.0326 15 C10 5.6214 -4.4507 2.4242 C.3 1 noname 0.0177 16 N3 3.8425 -6.0246 2.0252 N.3 1 noname 0.0145 17 C11 8.4802 -4.7466 0.3863 C.2 1 noname -0.0623 18 C12 6.6633 -3.2447 -0.1895 C.2 1 noname -0.0623 19 C13 4.1054 -4.6506 2.2722 C.3 1 noname 0.0298 20 S2 2.8665 -6.9215 3.0712 S 1 noname -0.0929 21 C14 9.3442 -4.0196 -0.4495 C.2 1 noname -0.0487 22 C15 7.5302 -2.5207 -1.0244 C.2 1 noname -0.0487 23 O3 3.0264 -8.4664 2.7303 O.2 1 noname -0.1919 24 O4 3.1024 -6.3144 4.5222 O.2 1 noname -0.1919 25 C16 1.2605 -6.4885 2.5843 C.2 1 noname 0.0834 26 C17 8.8851 -2.8936 -1.1694 C.2 1 noname -0.0681 27 S3 0.3375 -7.4364 1.4644 S.3 1 noname -0.1537 28 C18 0.6045 -5.3495 3.0333 C.2 1 noname 0.0409 29 C19 9.8001 -2.1116 -2.0583 C.3 1 noname 0.1824 30 C20 -0.9414 -6.2774 1.6134 C.2 1 noname 0.0470 31 C21 -0.6584 -5.2284 2.4774 C.2 1 noname -0.0020 32 O5 11.0680 -2.7615 -2.1703 O.3 1 noname -0.3764 33 C22 10.0670 -0.6696 -1.5283 C.3 1 noname 0.4208 34 C23 9.2480 -2.0755 -3.5022 C.3 1 noname -0.0227 35 F1 11.0149 -0.0436 -2.3032 F 1 noname -0.1675 36 F2 8.9450 0.1243 -1.5512 F 1 noname -0.1675 37 F3 10.5509 -0.6915 -0.2413 F 1 noname -0.1675 38 H1 9.4375 -9.9817 0.7629 H 1 noname 0.0479 39 H2 9.2065 -8.4908 1.6809 H 1 noname 0.0479 40 H3 7.7455 -8.6427 4.2438 H 1 noname 0.0476 41 H4 7.2676 -10.2447 4.8468 H 1 noname 0.0476 42 H5 7.4655 -8.6137 0.0681 H 1 noname 0.0477 43 H6 5.9285 -10.6286 2.8029 H 1 noname 0.0443 44 H7 5.3826 -9.1987 3.6679 H 1 noname 0.0443 45 H8 7.5765 -10.9386 -0.5258 H 1 noname 0.0247 46 H9 6.8065 -11.4225 0.9951 H 1 noname 0.0247 47 H10 5.9005 -10.4626 -0.1878 H 1 noname 0.0247 48 H11 6.0204 -7.1187 3.0940 H 1 noname 0.0447 49 H12 7.6144 -7.1337 2.3401 H 1 noname 0.0447 50 H13 6.4674 -6.7556 0.1072 H 1 noname 0.0498 51 H14 4.2385 -7.6825 0.8363 H 1 noname 0.0462 52 H15 4.1554 -6.1256 0.0003 H 1 noname 0.0462 53 H16 5.9473 -4.9116 3.3572 H 1 noname 0.0448 54 H17 5.8333 -3.3807 2.4842 H 1 noname 0.0448 55 H18 8.8352 -5.5565 0.8963 H 1 noname 0.0639 56 H19 5.6873 -2.9587 -0.1035 H 1 noname 0.0639 57 H20 3.7454 -4.0596 1.4293 H 1 noname 0.0458 58 H21 3.6004 -4.3176 3.1792 H 1 noname 0.0458 59 H22 10.3161 -4.3175 -0.5284 H 1 noname 0.0627 60 H23 7.1632 -1.7176 -1.5343 H 1 noname 0.0627 61 H24 1.0064 -4.6814 3.6913 H 1 noname 0.0648 62 H25 -1.8245 -6.3584 1.1095 H 1 noname 0.0739 63 H26 -1.3015 -4.4614 2.6774 H 1 noname 0.0631 64 H27 11.7199 -2.2755 -2.7182 H 1 noname 0.2117 65 H28 8.3080 -1.5245 -3.5432 H 1 noname 0.0266 66 H29 9.0830 -3.0924 -3.8631 H 1 noname 0.0266 67 H30 9.9670 -1.5855 -4.1581 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 38 1 7 4 39 1 8 5 7 1 9 5 40 1 10 5 41 1 11 6 8 1 12 6 9 1 13 6 42 1 14 7 8 1 15 7 43 1 16 7 44 1 17 8 10 1 18 9 45 1 19 9 46 1 20 9 47 1 21 10 11 1 22 10 48 1 23 10 49 1 24 11 12 1 25 11 13 1 26 11 50 1 27 12 14 1 28 12 15 1 29 13 16 1 30 13 51 1 31 13 52 1 32 14 17 2 33 14 18 1 34 15 19 1 35 15 53 1 36 15 54 1 37 16 20 1 38 16 19 1 39 17 21 1 40 17 55 1 41 18 22 2 42 18 56 1 43 19 57 1 44 19 58 1 45 20 23 2 46 20 24 2 47 20 25 1 48 21 26 2 49 21 59 1 50 22 26 1 51 22 60 1 52 25 27 1 53 25 28 2 54 26 29 1 55 27 30 1 56 28 31 1 57 28 61 1 58 29 32 1 59 29 33 1 60 29 34 1 61 30 31 2 62 30 62 1 63 31 63 1 64 32 64 1 65 33 35 1 66 33 36 1 67 33 37 1 68 34 65 1 69 34 66 1 70 34 67 1 @SUBSTRUCTURE 1 noname 1