@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446611 84 89 1 SMALL USER_CHARGES @ATOM 1 Cl1 48.3591 -9.2954 7.7864 Cl 1 noname -0.0634 2 C1 48.1571 -9.8883 6.2104 C.2 1 noname 0.0465 3 C2 49.2350 -10.4303 5.4745 C.2 1 noname 0.0585 4 C3 46.8750 -9.8413 5.6305 C.2 1 noname 0.0216 5 F1 50.4420 -10.4983 5.9665 F 1 noname -0.1575 6 C4 49.0200 -10.9163 4.1715 C.2 1 noname 0.0107 7 C5 46.6580 -10.3303 4.3265 C.2 1 noname -0.0096 8 C6 47.7389 -10.8672 3.5995 C.2 1 noname -0.0081 9 N1 45.4100 -10.3002 3.7815 N.3 1 noname -0.0957 10 C7 45.0569 -9.2802 2.9306 C.2 1 noname 0.0966 11 C8 44.4979 -11.2912 4.0836 C.2 1 noname 0.0462 12 O1 45.8399 -8.3541 2.6197 O.2 1 noname -0.2614 13 N2 43.8199 -9.2521 2.3876 N.3 1 noname 0.0972 14 O2 44.8478 -12.3031 4.9237 O.3 1 noname -0.2626 15 C9 43.2038 -11.2821 3.5326 C.2 1 noname 0.0907 16 C10 42.8978 -10.2051 2.6587 C.2 1 noname 0.0881 17 C11 42.2848 -12.3071 3.8527 C.2 1 noname 0.0597 18 O3 41.7857 -10.0770 2.1017 O.2 1 noname -0.2815 19 N3 41.0797 -12.3500 3.3317 N.2 1 noname -0.2315 20 C12 40.1157 -13.2280 3.5438 C.2 1 noname 0.0057 21 C13 39.9666 -13.9630 4.7419 C.2 1 noname 0.0409 22 C14 39.1716 -13.4009 2.5148 C.2 1 noname -0.0130 23 C15 38.9046 -14.8729 4.8939 C.2 1 noname 0.0669 24 C16 38.1116 -14.3109 2.6629 C.2 1 noname 0.0039 25 F2 38.7906 -15.5439 6.0070 F 1 noname -0.1530 26 C17 37.9805 -15.0619 3.8470 C.2 1 noname 0.0544 27 O4 36.9455 -15.9408 3.9880 O.3 1 noname -0.1899 28 C18 36.9734 -17.1218 3.3031 C.2 1 noname 0.0164 29 C19 36.0814 -17.3507 2.2301 C.2 1 noname 0.0038 30 C20 37.8754 -18.1307 3.6911 C.2 1 noname -0.0059 31 C21 36.1403 -18.6017 1.5652 C.2 1 noname 0.0407 32 C22 35.1483 -16.3856 1.8002 C.2 1 noname 0.0234 33 C23 37.8883 -19.3487 2.9962 C.2 1 noname -0.0051 34 N4 37.0303 -19.5436 1.9652 N.2 1 noname -0.2634 35 C24 35.2783 -18.8686 0.4892 C.2 1 noname 0.0346 36 C25 34.2783 -16.6556 0.7272 C.2 1 noname 0.0426 37 C26 34.3532 -17.9005 0.0653 C.2 1 noname 0.0550 38 O5 33.3992 -15.6835 0.3603 O.3 1 noname -0.2657 39 O6 33.5482 -18.2255 -0.9786 O.3 1 noname -0.2611 40 C27 31.9942 -15.9355 0.4453 C.3 1 noname 0.0424 41 C28 33.6501 -17.4985 -2.2045 C.3 1 noname 0.0547 42 C29 32.8201 -18.2204 -3.2754 C.3 1 noname -0.0162 43 C30 33.4870 -19.5323 -3.7304 C.3 1 noname 0.0004 44 N5 33.8370 -20.4233 -2.6023 N.3 1 noname -0.3031 45 C31 32.6300 -21.0313 -2.0053 C.3 1 noname -0.0015 46 C32 34.7549 -21.4843 -3.0623 C.3 1 noname -0.0015 47 C33 33.0099 -21.8642 -0.7732 C.3 1 noname -0.0378 48 C34 35.2249 -22.3343 -1.8732 C.3 1 noname -0.0378 49 C35 34.0179 -22.9602 -1.1542 C.3 1 noname -0.0418 50 C36 34.4779 -23.7101 0.1038 C.3 1 noname -0.0624 51 H1 46.0880 -9.4543 6.1555 H 1 noname 0.0656 52 H2 49.7960 -11.3102 3.6366 H 1 noname 0.0654 53 H3 47.5909 -11.2232 2.6536 H 1 noname 0.0640 54 H4 43.5848 -8.5291 1.7867 H 1 noname 0.1418 55 H5 45.7648 -12.2571 5.2667 H 1 noname 0.2193 56 H6 42.5717 -13.0450 4.4997 H 1 noname 0.0849 57 H7 40.6276 -13.8319 5.5089 H 1 noname 0.0677 58 H8 39.2556 -12.8649 1.6499 H 1 noname 0.0646 59 H9 37.4365 -14.4269 1.9069 H 1 noname 0.0652 60 H10 38.5144 -17.9787 4.4712 H 1 noname 0.0666 61 H11 35.0913 -15.4796 2.2692 H 1 noname 0.0659 62 H12 38.5373 -20.0876 3.2672 H 1 noname 0.0840 63 H13 35.3273 -19.7666 0.0073 H 1 noname 0.0674 64 H14 31.7201 -16.2044 1.4664 H 1 noname 0.0535 65 H15 31.6991 -16.7384 -0.2305 H 1 noname 0.0535 66 H16 31.4581 -15.0284 0.1653 H 1 noname 0.0535 67 H17 34.6891 -17.4414 -2.5345 H 1 noname 0.0572 68 H18 33.2601 -16.4874 -2.0734 H 1 noname 0.0572 69 H19 32.7240 -17.5664 -4.1424 H 1 noname 0.0303 70 H20 31.8230 -18.4224 -2.8854 H 1 noname 0.0303 71 H21 34.3990 -19.2643 -4.2674 H 1 noname 0.0431 72 H22 32.8220 -20.0523 -4.4214 H 1 noname 0.0431 73 H23 32.1279 -21.6692 -2.7343 H 1 noname 0.0430 74 H24 31.9389 -20.2532 -1.6822 H 1 noname 0.0430 75 H25 34.2569 -22.1233 -3.7932 H 1 noname 0.0430 76 H26 35.6329 -21.0332 -3.5272 H 1 noname 0.0430 77 H27 33.4469 -21.2071 -0.0212 H 1 noname 0.0282 78 H28 32.1118 -22.3252 -0.3612 H 1 noname 0.0282 79 H29 35.7799 -21.7022 -1.1792 H 1 noname 0.0282 80 H30 35.8829 -23.1252 -2.2351 H 1 noname 0.0282 81 H31 33.5328 -23.6671 -1.8291 H 1 noname 0.0301 82 H32 35.1658 -24.5080 -0.1751 H 1 noname 0.0233 83 H33 34.9808 -23.0221 0.7838 H 1 noname 0.0233 84 H34 33.6128 -24.1440 0.6078 H 1 noname 0.0233 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 51 1 8 6 8 2 9 6 52 1 10 7 9 1 11 7 8 1 12 8 53 1 13 9 10 1 14 9 11 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 15 2 19 13 16 1 20 13 54 1 21 14 55 1 22 15 17 1 23 15 16 1 24 16 18 2 25 17 19 2 26 17 56 1 27 19 20 1 28 20 21 2 29 20 22 1 30 21 23 1 31 21 57 1 32 22 24 2 33 22 58 1 34 23 25 1 35 23 26 2 36 24 26 1 37 24 59 1 38 26 27 1 39 27 28 1 40 28 29 1 41 28 30 2 42 29 31 1 43 29 32 2 44 30 33 1 45 30 60 1 46 31 34 1 47 31 35 2 48 32 36 1 49 32 61 1 50 33 34 2 51 33 62 1 52 35 37 1 53 35 63 1 54 36 38 1 55 36 37 2 56 37 39 1 57 38 40 1 58 39 41 1 59 40 64 1 60 40 65 1 61 40 66 1 62 41 42 1 63 41 67 1 64 41 68 1 65 42 43 1 66 42 69 1 67 42 70 1 68 43 44 1 69 43 71 1 70 43 72 1 71 44 45 1 72 44 46 1 73 45 47 1 74 45 73 1 75 45 74 1 76 46 48 1 77 46 75 1 78 46 76 1 79 47 49 1 80 47 77 1 81 47 78 1 82 48 49 1 83 48 79 1 84 48 80 1 85 49 50 1 86 49 81 1 87 50 82 1 88 50 83 1 89 50 84 1 @SUBSTRUCTURE 1 noname 1