@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444661 107 108 1 SMALL USER_CHARGES @ATOM 1 F1 34.9972 -29.7525 2.8328 F 1 noname -0.1655 2 C1 34.0682 -29.3245 2.0268 C.2 1 noname 0.0228 3 C2 32.8502 -30.0174 1.9259 C.2 1 noname -0.0072 4 C3 34.2802 -28.1665 1.2579 C.2 1 noname -0.0072 5 C4 31.8462 -29.5544 1.0570 C.2 1 noname -0.0402 6 C5 33.2762 -27.7035 0.3910 C.2 1 noname -0.0402 7 C6 32.0521 -28.3954 0.2820 C.2 1 noname -0.0565 8 C7 30.9982 -27.9044 -0.6298 C.3 1 noname -0.0024 9 C8 31.4081 -27.9353 -2.1236 C.3 1 noname 0.1040 10 N1 30.3221 -27.4993 -2.9346 N.3 1 noname -0.0652 11 C9 31.7720 -29.2682 -2.5386 C.2 1 noname 0.1442 12 C10 29.8660 -26.2272 -2.9715 C.2 1 noname 0.0499 13 O1 32.8859 -29.5001 -2.9815 O.2 1 noname -0.2493 14 O2 30.9090 -30.2631 -2.4535 O.3 1 noname -0.2138 15 O3 30.4330 -25.3312 -2.3065 O.2 1 noname -0.2898 16 C11 28.6790 -25.9362 -3.7954 C.3 1 noname 0.0960 17 N2 27.5980 -26.6931 -3.2554 N.3 1 noname -0.0660 18 C12 28.3200 -24.4322 -3.8144 C.3 1 noname 0.0452 19 C13 27.0330 -27.7520 -3.8733 C.2 1 noname 0.0494 20 C14 27.2830 -24.1142 -4.8053 C.2 1 noname 0.0335 21 O4 27.4340 -28.1240 -4.9972 O.2 1 noname -0.2900 22 C15 25.9671 -28.5119 -3.1933 C.3 1 noname 0.0880 23 O5 27.5539 -23.3862 -5.7842 O.2 1 noname -0.2978 24 N3 26.0370 -24.5861 -4.6862 N.3 1 noname -0.0903 25 N4 24.7631 -28.4319 -3.9472 N.3 1 noname -0.0664 26 C16 26.3520 -29.9989 -3.0382 C.3 1 noname -0.0265 27 C17 23.9771 -27.3319 -3.9731 C.2 1 noname 0.0493 28 C18 27.6349 -30.2268 -2.2092 C.3 1 noname -0.0451 29 O6 24.2460 -26.3459 -3.2501 O.2 1 noname -0.2900 30 C19 22.8321 -27.2699 -4.8950 C.3 1 noname 0.0878 31 C20 27.4838 -29.7018 -0.7713 C.3 1 noname -0.0627 32 C21 27.9599 -31.7277 -2.1752 C.3 1 noname -0.0627 33 N5 23.3280 -27.4128 -6.2239 N.3 1 noname -0.0707 34 C22 21.8140 -28.3868 -4.5900 C.3 1 noname -0.0271 35 C23 23.3189 -26.4278 -7.1489 C.2 1 noname 0.0426 36 C24 20.5710 -28.2557 -5.4849 C.3 1 noname -0.0314 37 O7 22.8299 -25.3058 -6.8908 O.2 1 noname -0.2947 38 C25 23.9269 -26.6667 -8.4647 C.3 1 noname 0.0464 39 C26 19.5410 -29.3347 -5.1249 C.3 1 noname 0.0419 40 C27 25.3628 -27.0017 -8.3557 C.2 1 noname -0.0621 41 N6 18.4340 -29.2056 -5.9458 N.2 1 noname -0.2644 42 C28 25.8367 -28.2666 -8.7576 C.2 1 noname -0.0451 43 C29 26.2797 -26.0577 -7.8517 C.2 1 noname -0.0451 44 C30 17.3660 -29.9606 -5.8878 C.2 1 noname -0.1445 45 C31 27.2006 -28.5855 -8.6436 C.2 1 noname -0.0287 46 C32 27.6416 -26.3806 -7.7296 C.2 1 noname -0.0287 47 N7 17.2500 -30.9595 -5.0018 N.3 1 noname -0.1342 48 N8 16.3651 -29.7205 -6.7397 N.3 1 noname -0.1342 49 C33 28.1095 -27.6515 -8.1175 C.2 1 noname 0.0001 50 O8 29.4184 -28.0244 -8.0265 O.3 1 noname -0.2749 51 C34 30.2593 -27.5414 -6.9735 C.3 1 noname 0.0557 52 C35 31.6792 -28.1023 -7.1484 C.3 1 noname -0.0230 53 C36 32.2961 -27.5983 -8.4624 C.3 1 noname -0.0606 54 C37 32.5551 -27.6773 -5.9605 C.3 1 noname -0.0606 55 H1 32.6892 -30.8583 2.4829 H 1 noname 0.0653 56 H2 35.1631 -27.6575 1.3290 H 1 noname 0.0653 57 H3 30.9662 -30.0653 0.9891 H 1 noname 0.0626 58 H4 33.4371 -26.8605 -0.1618 H 1 noname 0.0626 59 H5 30.0921 -28.5023 -0.5137 H 1 noname 0.0337 60 H6 30.7551 -26.8804 -0.3467 H 1 noname 0.0337 61 H7 32.2610 -27.2713 -2.2846 H 1 noname 0.0581 62 H8 29.8731 -28.1572 -3.4895 H 1 noname 0.1319 63 H9 31.2709 -31.1200 -2.7585 H 1 noname 0.2213 64 H10 28.9120 -26.2391 -4.8183 H 1 noname 0.0571 65 H11 27.2740 -26.4581 -2.3714 H 1 noname 0.1319 66 H12 29.2149 -23.8602 -4.0653 H 1 noname 0.0382 67 H13 27.9770 -24.1212 -2.8264 H 1 noname 0.0382 68 H14 25.7900 -28.0989 -2.1983 H 1 noname 0.0566 69 H15 25.3700 -24.3581 -5.3521 H 1 noname 0.1271 70 H16 25.7980 -25.1560 -3.9382 H 1 noname 0.1271 71 H17 24.5110 -29.1898 -4.4941 H 1 noname 0.1318 72 H18 26.4949 -30.4318 -4.0301 H 1 noname 0.0290 73 H19 25.5260 -30.5208 -2.5532 H 1 noname 0.0290 74 H20 28.4698 -29.7108 -2.6842 H 1 noname 0.0298 75 H21 22.3340 -26.3069 -4.7580 H 1 noname 0.0566 76 H22 26.5819 -30.1137 -0.3172 H 1 noname 0.0233 77 H23 27.4238 -28.6137 -0.7762 H 1 noname 0.0233 78 H24 28.3498 -30.0007 -0.1792 H 1 noname 0.0233 79 H25 28.0938 -32.0966 -3.1931 H 1 noname 0.0233 80 H26 27.1469 -32.2756 -1.6972 H 1 noname 0.0233 81 H27 28.8818 -31.8906 -1.6161 H 1 noname 0.0233 82 H28 23.7429 -28.2537 -6.4679 H 1 noname 0.1318 83 H29 21.5010 -28.3138 -3.5470 H 1 noname 0.0288 84 H30 22.2710 -29.3637 -4.7550 H 1 noname 0.0288 85 H31 20.8610 -28.3677 -6.5308 H 1 noname 0.0286 86 H32 20.1260 -27.2697 -5.3419 H 1 noname 0.0286 87 H33 23.3778 -27.4776 -8.9477 H 1 noname 0.0411 88 H34 23.8188 -25.7727 -9.0827 H 1 noname 0.0411 89 H35 19.2460 -29.2116 -4.0809 H 1 noname 0.0515 90 H36 19.9920 -30.3206 -5.2598 H 1 noname 0.0515 91 H37 25.1897 -28.9605 -9.1316 H 1 noname 0.0626 92 H38 25.9577 -25.1336 -7.5646 H 1 noname 0.0626 93 H39 27.5306 -29.5055 -8.9355 H 1 noname 0.0650 94 H40 28.2865 -25.6836 -7.3596 H 1 noname 0.0650 95 H41 17.9719 -31.1404 -4.3817 H 1 noname 0.1267 96 H42 16.4460 -31.5004 -4.9797 H 1 noname 0.1267 97 H43 16.4440 -28.9995 -7.3816 H 1 noname 0.1267 98 H44 15.5620 -30.2624 -6.7146 H 1 noname 0.1267 99 H45 30.3113 -26.4514 -6.9834 H 1 noname 0.0574 100 H46 29.8623 -27.8783 -6.0145 H 1 noname 0.0574 101 H47 31.6282 -29.1922 -7.1754 H 1 noname 0.0320 102 H48 33.3041 -27.9983 -8.5733 H 1 noname 0.0234 103 H49 31.6871 -27.9302 -9.3043 H 1 noname 0.0234 104 H50 32.3391 -26.5083 -8.4583 H 1 noname 0.0234 105 H51 33.5581 -28.0912 -6.0764 H 1 noname 0.0234 106 H52 32.6171 -26.5893 -5.9124 H 1 noname 0.0234 107 H53 32.1211 -28.0522 -5.0354 H 1 noname 0.0234 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 55 1 6 4 6 2 7 4 56 1 8 5 7 2 9 5 57 1 10 6 7 1 11 6 58 1 12 7 8 1 13 8 9 1 14 8 59 1 15 8 60 1 16 9 10 1 17 9 11 1 18 9 61 1 19 10 12 1 20 10 62 1 21 11 13 2 22 11 14 1 23 12 15 2 24 12 16 1 25 14 63 1 26 16 17 1 27 16 18 1 28 16 64 1 29 17 19 1 30 17 65 1 31 18 20 1 32 18 66 1 33 18 67 1 34 19 21 2 35 19 22 1 36 20 23 2 37 20 24 1 38 22 25 1 39 22 26 1 40 22 68 1 41 24 69 1 42 24 70 1 43 25 27 1 44 25 71 1 45 26 28 1 46 26 72 1 47 26 73 1 48 27 29 2 49 27 30 1 50 28 31 1 51 28 32 1 52 28 74 1 53 30 33 1 54 30 34 1 55 30 75 1 56 31 76 1 57 31 77 1 58 31 78 1 59 32 79 1 60 32 80 1 61 32 81 1 62 33 35 1 63 33 82 1 64 34 36 1 65 34 83 1 66 34 84 1 67 35 37 2 68 35 38 1 69 36 39 1 70 36 85 1 71 36 86 1 72 38 40 1 73 38 87 1 74 38 88 1 75 39 41 1 76 39 89 1 77 39 90 1 78 40 42 2 79 40 43 1 80 41 44 2 81 42 45 1 82 42 91 1 83 43 46 2 84 43 92 1 85 44 47 1 86 44 48 1 87 45 49 2 88 45 93 1 89 46 49 1 90 46 94 1 91 47 95 1 92 47 96 1 93 48 97 1 94 48 98 1 95 49 50 1 96 50 51 1 97 51 52 1 98 51 99 1 99 51 100 1 100 52 53 1 101 52 54 1 102 52 101 1 103 53 102 1 104 53 103 1 105 53 104 1 106 54 105 1 107 54 106 1 108 54 107 1 @SUBSTRUCTURE 1 noname 1