@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444674 98 99 1 SMALL USER_CHARGES @ATOM 1 O1 34.7274 -8.1810 -0.0886 O.2 1 noname -0.2849 2 C1 35.2174 -8.2600 1.0613 C.2 1 noname 0.0415 3 N1 34.5323 -8.8870 2.0453 N.3 1 noname -0.0605 4 C2 36.4773 -7.7080 1.3563 C.2 1 noname 0.0406 5 C3 33.2583 -9.5039 1.8874 C.3 1 noname 0.0882 6 N2 36.9243 -7.7229 2.6424 N.2 1 noname -0.2271 7 C4 37.2993 -7.1329 0.3664 C.2 1 noname -0.0005 8 C5 32.3013 -8.8859 2.8174 C.2 1 noname 0.0493 9 C6 33.3733 -11.0169 2.1724 C.3 1 noname -0.0270 10 C7 38.1223 -7.2179 3.0325 C.2 1 noname 0.0096 11 C8 38.5452 -6.5999 0.7324 C.2 1 noname -0.0319 12 O2 31.2502 -8.3728 2.3734 O.2 1 noname -0.2900 13 N3 32.5712 -8.8578 4.1425 N.3 1 noname -0.0664 14 C9 34.3472 -11.7368 1.2205 C.3 1 noname -0.0314 15 C10 38.9662 -6.6388 2.0705 C.2 1 noname -0.0244 16 C11 38.5112 -7.2729 4.4435 C.3 1 noname 0.0323 17 C12 31.6932 -8.3038 5.1195 C.3 1 noname 0.0880 18 C13 33.8882 -11.6607 -0.2434 C.3 1 noname 0.0419 19 C14 32.2301 -7.0058 5.5645 C.2 1 noname 0.0494 20 C15 31.5232 -9.3107 6.2786 C.3 1 noname -0.0265 21 N4 34.7061 -12.4567 -1.0273 N.2 1 noname -0.2644 22 O3 32.4571 -6.7697 6.7726 O.2 1 noname -0.2900 23 N5 32.4551 -6.0687 4.6206 N.3 1 noname -0.0662 24 C16 31.0181 -10.6917 5.8096 C.3 1 noname -0.0451 25 C17 34.6040 -12.5817 -2.3263 C.2 1 noname -0.1445 26 C18 32.9141 -4.7417 4.8736 C.3 1 noname 0.0903 27 C19 30.9431 -11.6426 7.0136 C.3 1 noname -0.0627 28 C20 29.6351 -10.5976 5.1437 C.3 1 noname -0.0627 29 N6 33.6730 -11.9216 -3.0292 N.3 1 noname -0.1342 30 N7 35.4570 -13.3896 -2.9632 N.3 1 noname -0.1342 31 C21 31.9600 -3.7577 4.3227 C.2 1 noname 0.0498 32 C22 34.3260 -4.5657 4.2577 C.3 1 noname -0.0201 33 O4 32.2710 -2.5456 4.3097 O.2 1 noname -0.2898 34 N8 30.7760 -4.1626 3.8077 N.3 1 noname -0.0653 35 C23 34.3409 -4.8646 2.7417 C.3 1 noname -0.0516 36 C24 35.3319 -5.4716 4.9907 C.3 1 noname -0.0605 37 C25 29.8629 -3.3166 3.1128 C.3 1 noname 0.1040 38 C26 35.6259 -4.3636 2.0698 C.3 1 noname -0.0650 39 C27 28.6549 -3.1865 3.8888 C.2 1 noname 0.1442 40 C28 29.5349 -3.9385 1.7358 C.3 1 noname -0.0024 41 O5 28.2608 -2.0905 4.2519 O.2 1 noname -0.2493 42 O6 27.9468 -4.2525 4.2169 O.3 1 noname -0.2138 43 C29 30.7368 -4.1835 0.9099 C.2 1 noname -0.0540 44 C30 31.5078 -3.1044 0.4329 C.2 1 noname -0.0566 45 C31 31.1318 -5.5004 0.5949 C.2 1 noname -0.0566 46 C32 32.6547 -3.3373 -0.3469 C.2 1 noname -0.0604 47 C33 32.2797 -5.7364 -0.1799 C.2 1 noname -0.0604 48 C34 33.0406 -4.6543 -0.6529 C.2 1 noname -0.0616 49 H1 34.9523 -8.9259 2.9184 H 1 noname 0.1322 50 H2 32.8743 -9.3699 0.8734 H 1 noname 0.0566 51 H3 36.9993 -7.0999 -0.6094 H 1 noname 0.0647 52 H4 32.3893 -11.4788 2.0735 H 1 noname 0.0288 53 H5 33.7243 -11.1688 3.1945 H 1 noname 0.0288 54 H6 39.1472 -6.1809 0.0225 H 1 noname 0.0624 55 H7 33.4152 -9.2248 4.4445 H 1 noname 0.1318 56 H8 34.4012 -12.7848 1.5185 H 1 noname 0.0286 57 H9 35.3412 -11.2977 1.3115 H 1 noname 0.0286 58 H10 39.8712 -6.2508 2.3386 H 1 noname 0.0641 59 H11 37.7222 -7.7448 5.0305 H 1 noname 0.0295 60 H12 39.4282 -7.8528 4.5506 H 1 noname 0.0295 61 H13 38.6752 -6.2618 4.8196 H 1 noname 0.0295 62 H14 30.7071 -8.1057 4.6956 H 1 noname 0.0566 63 H15 33.9481 -10.6277 -0.5883 H 1 noname 0.0515 64 H16 32.8561 -12.0087 -0.3163 H 1 noname 0.0515 65 H17 30.8131 -8.9027 7.0016 H 1 noname 0.0290 66 H18 32.4851 -9.4447 6.7766 H 1 noname 0.0290 67 H19 32.2931 -6.3187 3.6976 H 1 noname 0.1319 68 H20 31.7251 -11.1086 5.0906 H 1 noname 0.0298 69 H21 32.9900 -4.5507 5.9456 H 1 noname 0.0569 70 H22 30.2350 -11.2566 7.7487 H 1 noname 0.0233 71 H23 31.9270 -11.7306 7.4747 H 1 noname 0.0233 72 H24 30.6170 -12.6286 6.6837 H 1 noname 0.0233 73 H25 29.7040 -10.0256 4.2187 H 1 noname 0.0233 74 H26 28.9301 -10.1126 5.8187 H 1 noname 0.0233 75 H27 29.2740 -11.5995 4.9077 H 1 noname 0.0233 76 H28 33.0540 -11.3306 -2.5732 H 1 noname 0.1267 77 H29 33.6179 -12.0306 -3.9912 H 1 noname 0.1267 78 H30 36.1320 -13.8676 -2.4582 H 1 noname 0.1267 79 H31 35.4019 -13.4975 -3.9252 H 1 noname 0.1267 80 H32 34.6399 -3.5316 4.4117 H 1 noname 0.0321 81 H33 30.5429 -5.0996 3.8918 H 1 noname 0.1319 82 H34 34.2379 -5.9376 2.5758 H 1 noname 0.0267 83 H35 33.5039 -4.3586 2.2648 H 1 noname 0.0267 84 H36 36.3459 -5.2316 4.6758 H 1 noname 0.0234 85 H37 35.2529 -5.3125 6.0667 H 1 noname 0.0234 86 H38 35.1259 -6.5196 4.7667 H 1 noname 0.0234 87 H39 30.2849 -2.3205 2.9578 H 1 noname 0.0581 88 H40 35.5828 -4.5815 1.0028 H 1 noname 0.0230 89 H41 35.7178 -3.2865 2.2118 H 1 noname 0.0230 90 H42 36.4948 -4.8595 2.4988 H 1 noname 0.0230 91 H43 28.8669 -3.2675 1.1919 H 1 noname 0.0337 92 H44 29.0019 -4.8795 1.8989 H 1 noname 0.0337 93 H45 27.1488 -4.0435 4.7439 H 1 noname 0.2213 94 H46 31.2367 -2.1454 0.6549 H 1 noname 0.0625 95 H47 30.5858 -6.2934 0.9350 H 1 noname 0.0625 96 H48 33.2096 -2.5513 -0.6859 H 1 noname 0.0622 97 H49 32.5617 -6.6923 -0.3969 H 1 noname 0.0622 98 H50 33.8756 -4.8242 -1.2128 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 49 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 50 1 11 6 10 1 12 7 11 2 13 7 51 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 52 1 18 9 53 1 19 10 15 2 20 10 16 1 21 11 15 1 22 11 54 1 23 13 17 1 24 13 55 1 25 14 18 1 26 14 56 1 27 14 57 1 28 15 58 1 29 16 59 1 30 16 60 1 31 16 61 1 32 17 19 1 33 17 20 1 34 17 62 1 35 18 21 1 36 18 63 1 37 18 64 1 38 19 22 2 39 19 23 1 40 20 24 1 41 20 65 1 42 20 66 1 43 21 25 2 44 23 26 1 45 23 67 1 46 24 27 1 47 24 28 1 48 24 68 1 49 25 29 1 50 25 30 1 51 26 31 1 52 26 32 1 53 26 69 1 54 27 70 1 55 27 71 1 56 27 72 1 57 28 73 1 58 28 74 1 59 28 75 1 60 29 76 1 61 29 77 1 62 30 78 1 63 30 79 1 64 31 33 2 65 31 34 1 66 32 35 1 67 32 36 1 68 32 80 1 69 34 37 1 70 34 81 1 71 35 38 1 72 35 82 1 73 35 83 1 74 36 84 1 75 36 85 1 76 36 86 1 77 37 39 1 78 37 40 1 79 37 87 1 80 38 88 1 81 38 89 1 82 38 90 1 83 39 41 2 84 39 42 1 85 40 43 1 86 40 91 1 87 40 92 1 88 42 93 1 89 43 44 2 90 43 45 1 91 44 46 1 92 44 94 1 93 45 47 2 94 45 95 1 95 46 48 2 96 46 96 1 97 47 48 1 98 47 97 1 99 48 98 1 @SUBSTRUCTURE 1 noname 1