@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3986 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 2.7025 -0.5401 1.8011 S.3 1 noname -0.0620 2 S2 2.6064 -2.5230 2.3911 S.3 1 noname -0.0620 3 C1 1.0574 -0.0960 1.4941 C.2 1 noname -0.0619 4 C2 2.0124 -2.4549 4.0162 C.2 1 noname -0.0619 5 N1 -0.0016 -0.9109 1.6462 N.3 1 noname -0.0420 6 C3 0.6194 1.1620 1.0782 C.2 1 noname 0.0015 7 N2 1.6653 -1.3269 4.6612 N.3 1 noname -0.0420 8 C4 1.8093 -3.5509 4.8553 C.2 1 noname 0.0015 9 C5 -1.1166 -0.2338 1.3393 C.2 1 noname -0.0746 10 C6 -0.7646 1.0650 0.9752 C.2 1 noname -0.0234 11 C7 1.4583 2.3411 0.8072 C.3 1 noname -0.0243 12 C8 1.2362 -1.6448 5.8903 C.2 1 noname -0.0746 13 C9 1.3093 -3.0288 6.0454 C.2 1 noname -0.0234 14 C10 2.0633 -4.9658 4.5353 C.3 1 noname -0.0243 15 C11 -2.4567 -0.6507 1.3443 C.2 1 noname -0.0426 16 C12 -1.7426 1.9991 0.5923 C.2 1 noname -0.0386 17 C13 1.2303 3.4561 1.8463 C.3 1 noname -0.0398 18 C14 0.7652 -0.8207 6.9244 C.2 1 noname -0.0426 19 C15 0.9062 -3.6457 7.2415 C.2 1 noname -0.0386 20 C16 3.2222 -5.5407 5.3704 C.3 1 noname -0.0398 21 C17 -3.4477 0.2792 0.9674 C.2 1 noname -0.0511 22 C18 -3.0927 1.5941 0.5934 C.2 1 noname -0.0539 23 C19 2.1573 4.6482 1.5543 C.3 1 noname 0.0338 24 C20 0.3631 -1.4277 8.1314 C.2 1 noname -0.0511 25 C21 0.4322 -2.8296 8.2885 C.2 1 noname -0.0539 26 C22 3.4792 -7.0066 4.9814 C.3 1 noname 0.0338 27 C23 1.9752 5.6913 2.5254 C.2 1 noname 0.1348 28 C24 4.5471 -7.5646 5.7625 C.2 1 noname 0.1348 29 O1 2.8962 6.0393 3.2455 O.2 1 noname -0.2559 30 O2 0.8102 6.2983 2.6415 O.3 1 noname -0.2189 31 O3 4.3491 -8.5175 6.4976 O.2 1 noname -0.2559 32 O4 5.7631 -7.0595 5.6856 O.3 1 noname -0.2189 33 H1 0.0363 -1.8359 1.9333 H 1 noname 0.1533 34 H2 1.7123 -0.4308 4.2943 H 1 noname 0.1533 35 H3 1.2303 2.7211 -0.1896 H 1 noname 0.0317 36 H4 2.5103 2.0541 0.8353 H 1 noname 0.0317 37 H5 1.1572 -5.5427 4.7254 H 1 noname 0.0317 38 H6 2.3192 -5.0607 3.4794 H 1 noname 0.0317 39 H7 -2.7078 -1.6017 1.6134 H 1 noname 0.0642 40 H8 -1.4847 2.9481 0.3193 H 1 noname 0.0629 41 H9 1.4462 3.0712 2.8453 H 1 noname 0.0275 42 H10 0.1933 3.7922 1.8094 H 1 noname 0.0275 43 H11 0.7141 0.1912 6.8055 H 1 noname 0.0642 44 H12 0.9512 -4.6586 7.3525 H 1 noname 0.0629 45 H13 4.1271 -4.9566 5.1875 H 1 noname 0.0275 46 H14 2.9761 -5.4927 6.4324 H 1 noname 0.0275 47 H15 -4.4288 -0.0007 0.9644 H 1 noname 0.0623 48 H16 -3.8197 2.2562 0.3204 H 1 noname 0.0622 49 H17 1.9342 5.0463 0.5644 H 1 noname 0.0372 50 H18 3.1942 4.3092 1.5734 H 1 noname 0.0372 51 H19 0.0180 -0.8486 8.8985 H 1 noname 0.0623 52 H20 0.1361 -3.2555 9.1676 H 1 noname 0.0622 53 H21 2.5681 -7.5846 5.1425 H 1 noname 0.0372 54 H22 3.7501 -7.0586 3.9265 H 1 noname 0.0372 55 H23 0.7991 6.9954 3.3286 H 1 noname 0.2213 56 H24 6.4130 -7.5164 6.2577 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 33 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 34 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 35 1 21 11 36 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 37 1 27 14 38 1 28 15 21 2 29 15 39 1 30 16 22 2 31 16 40 1 32 17 23 1 33 17 41 1 34 17 42 1 35 18 24 2 36 18 43 1 37 19 25 2 38 19 44 1 39 20 26 1 40 20 45 1 41 20 46 1 42 21 22 1 43 21 47 1 44 22 48 1 45 23 27 1 46 23 49 1 47 23 50 1 48 24 25 1 49 24 51 1 50 25 52 1 51 26 28 1 52 26 53 1 53 26 54 1 54 27 29 2 55 27 30 1 56 28 31 2 57 28 32 1 58 30 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1