@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3989 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 2.7920 -1.3503 3.5134 S.3 1 noname -0.0608 2 S2 2.5329 -0.7132 1.5615 S.3 1 noname -0.0608 3 C1 3.3139 0.0846 4.3274 C.2 1 noname -0.0584 4 C2 0.8689 -0.2912 1.3106 C.2 1 noname -0.0584 5 N1 4.5928 0.4996 4.4165 N.3 1 noname -0.0362 6 C3 2.4738 0.9776 4.9914 C.2 1 noname 0.0026 7 N2 -0.2210 -0.9331 1.7897 N.3 1 noname -0.0362 8 C4 0.4659 0.7987 0.5377 C.2 1 noname 0.0026 9 C5 4.6157 1.6376 5.1395 C.2 1 noname -0.0719 10 C6 5.6977 -0.1852 3.8365 C.3 1 noname -0.0613 11 C7 3.3097 1.9606 5.5105 C.2 1 noname -0.0225 12 C8 1.0098 0.8817 5.1145 C.3 1 noname -0.0243 13 C9 -1.3170 -0.2811 1.3537 C.2 1 noname -0.0719 14 C10 -0.2430 -2.1170 2.5787 C.3 1 noname -0.0613 15 C11 -0.9230 0.7948 0.5618 C.2 1 noname -0.0225 16 C12 1.3478 1.7657 -0.1341 C.3 1 noname -0.0243 17 C13 5.6916 2.4537 5.5336 C.2 1 noname -0.0417 18 C14 3.0297 3.0997 6.2845 C.2 1 noname -0.0384 19 C15 0.3028 2.0307 4.3736 C.3 1 noname -0.0398 20 C16 -2.6800 -0.5420 1.5818 C.2 1 noname -0.0417 21 C17 -1.8670 1.6478 -0.0350 C.2 1 noname -0.0384 22 C18 2.0757 2.6607 0.8848 C.3 1 noname -0.0398 23 C19 5.4246 3.6017 6.3056 C.2 1 noname -0.0508 24 C20 4.1026 3.9227 6.6775 C.2 1 noname -0.0538 25 C21 -1.2231 1.8688 4.4666 C.3 1 noname 0.0340 26 C22 -3.6380 0.3089 0.9958 C.2 1 noname -0.0508 27 C23 -3.2340 1.3959 0.1920 C.2 1 noname -0.0538 28 C24 2.9586 3.6847 0.1539 C.3 1 noname 0.0340 29 C25 -1.8891 2.9908 3.8637 C.2 1 noname 0.1390 30 C26 3.6525 4.5198 1.0929 C.2 1 noname 0.1390 31 O1 -2.6791 3.6469 4.5277 O.2 1 noname -0.2545 32 O2 -1.6022 3.3109 2.6038 O.3 1 noname -0.2096 33 O3 3.3974 5.7148 1.1379 O.2 1 noname -0.2545 34 O4 4.5834 3.9749 1.8729 O.3 1 noname -0.2096 35 C27 -2.2262 4.4459 2.0039 C.3 1 noname 0.0453 36 C28 5.2773 4.7918 2.8159 C.3 1 noname 0.0453 37 H1 6.6376 0.3297 4.0346 H 1 noname 0.0436 38 H2 5.7596 -1.1931 4.2496 H 1 noname 0.0436 39 H3 5.5586 -0.2512 2.7567 H 1 noname 0.0436 40 H4 0.7378 0.9087 6.1705 H 1 noname 0.0317 41 H5 0.6668 -0.0631 4.6926 H 1 noname 0.0317 42 H6 0.7538 -2.5399 2.6907 H 1 noname 0.0436 43 H7 -0.6481 -1.8919 3.5657 H 1 noname 0.0436 44 H8 -0.8730 -2.8659 2.0968 H 1 noname 0.0436 45 H9 0.7617 2.4038 -0.7970 H 1 noname 0.0317 46 H10 2.0807 1.2248 -0.7350 H 1 noname 0.0317 47 H11 6.6485 2.2237 5.2666 H 1 noname 0.0642 48 H12 2.0736 3.3267 6.5605 H 1 noname 0.0629 49 H13 0.5977 2.0188 3.3236 H 1 noname 0.0275 50 H14 0.5858 2.9878 4.8126 H 1 noname 0.0275 51 H15 -2.9701 -1.3289 2.1628 H 1 noname 0.0642 52 H16 -1.5731 2.4378 -0.6109 H 1 noname 0.0629 53 H17 2.6996 2.0488 1.5398 H 1 noname 0.0275 54 H18 1.3396 3.1968 1.4878 H 1 noname 0.0275 55 H19 6.1935 4.2057 6.5977 H 1 noname 0.0623 56 H20 3.9225 4.7557 7.2396 H 1 noname 0.0622 57 H21 -1.5152 1.7899 5.5146 H 1 noname 0.0372 58 H22 -1.5221 0.9589 3.9477 H 1 noname 0.0372 59 H23 -4.6321 0.1370 1.1529 H 1 noname 0.0623 60 H24 -3.9371 2.0060 -0.2259 H 1 noname 0.0622 61 H25 2.3285 4.3008 -0.4899 H 1 noname 0.0372 62 H26 3.6895 3.1629 -0.4629 H 1 noname 0.0372 63 H27 -1.8553 4.5600 0.9850 H 1 noname 0.0536 64 H28 -3.3083 4.3040 1.9749 H 1 noname 0.0536 65 H29 -1.9923 5.3470 2.5719 H 1 noname 0.0536 66 H30 6.0402 4.1939 3.3120 H 1 noname 0.0536 67 H31 5.7592 5.6279 2.3060 H 1 noname 0.0536 68 H32 4.5793 5.1739 3.5620 H 1 noname 0.0536 @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 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 37 1 19 10 38 1 20 10 39 1 21 11 18 1 22 12 19 1 23 12 40 1 24 12 41 1 25 13 20 1 26 13 15 2 27 14 42 1 28 14 43 1 29 14 44 1 30 15 21 1 31 16 22 1 32 16 45 1 33 16 46 1 34 17 23 2 35 17 47 1 36 18 24 2 37 18 48 1 38 19 25 1 39 19 49 1 40 19 50 1 41 20 26 2 42 20 51 1 43 21 27 2 44 21 52 1 45 22 28 1 46 22 53 1 47 22 54 1 48 23 24 1 49 23 55 1 50 24 56 1 51 25 29 1 52 25 57 1 53 25 58 1 54 26 27 1 55 26 59 1 56 27 60 1 57 28 30 1 58 28 61 1 59 28 62 1 60 29 31 2 61 29 32 1 62 30 33 2 63 30 34 1 64 32 35 1 65 34 36 1 66 35 63 1 67 35 64 1 68 35 65 1 69 36 66 1 70 36 67 1 71 36 68 1 @SUBSTRUCTURE 1 noname 1