@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443383 70 71 1 SMALL USER_CHARGES @ATOM 1 O1 3.4574 -16.8939 5.3296 O.3 1 noname -0.3946 2 C1 3.9884 -16.1969 4.2107 C.3 1 noname 0.0588 3 C2 2.8504 -15.5548 3.4028 C.3 1 noname 0.0328 4 N1 3.3843 -14.7938 2.2589 N.3 1 noname -0.2977 5 C3 2.0564 -14.5409 4.2438 C.3 1 noname -0.0341 6 C4 2.3603 -13.7788 1.9779 C.3 1 noname -0.0013 7 C5 3.6472 -15.6567 1.0879 C.3 1 noname 0.0026 8 C6 1.9293 -13.2969 3.3619 C.3 1 noname -0.0388 9 C7 4.3751 -14.8917 -0.0349 C.3 1 noname 0.0120 10 C8 5.6430 -14.2917 0.4260 C.2 1 noname -0.0641 11 C9 6.7009 -15.1136 0.8611 C.2 1 noname -0.0646 12 C10 5.8100 -12.8927 0.4461 C.2 1 noname -0.0646 13 C11 7.9008 -14.5455 1.3211 C.2 1 noname -0.0657 14 C12 7.0109 -12.3247 0.9051 C.2 1 noname -0.0657 15 C13 8.0638 -13.1466 1.3532 C.2 1 noname -0.0638 16 C14 9.3227 -12.5566 1.8512 C.3 1 noname 0.0044 17 C15 9.5286 -12.8375 3.3512 C.3 1 noname -0.0492 18 C16 10.8215 -12.1735 3.8472 C.3 1 noname -0.0530 19 C17 11.0264 -12.4574 5.3421 C.3 1 noname -0.0533 20 C18 12.3193 -11.7954 5.8412 C.3 1 noname -0.0533 21 C19 12.5253 -12.0873 7.3372 C.3 1 noname -0.0533 22 C20 13.8752 -11.5573 7.8482 C.3 1 noname -0.0533 23 C21 13.9381 -10.0213 7.8282 C.3 1 noname -0.0533 24 C22 15.2530 -9.5343 8.4553 C.3 1 noname -0.0533 25 C23 15.3169 -7.9993 8.4473 C.3 1 noname -0.0535 26 C24 16.6258 -7.5153 9.0883 C.3 1 noname -0.0561 27 C25 16.6927 -5.9833 9.0883 C.3 1 noname -0.0654 28 H1 4.1333 -17.3228 5.8956 H 1 noname 0.2100 29 H2 4.5363 -16.8998 3.5838 H 1 noname 0.0579 30 H3 4.6723 -15.4219 4.5587 H 1 noname 0.0579 31 H4 2.1674 -16.3317 3.0529 H 1 noname 0.0491 32 H5 1.0704 -14.9438 4.4778 H 1 noname 0.0284 33 H6 2.5813 -14.2888 5.1668 H 1 noname 0.0284 34 H7 2.7682 -12.9548 1.3920 H 1 noname 0.0430 35 H8 1.5043 -14.2198 1.4630 H 1 noname 0.0430 36 H9 4.2641 -16.5026 1.3910 H 1 noname 0.0434 37 H10 2.7062 -16.0487 0.6960 H 1 noname 0.0434 38 H11 0.9073 -12.9169 3.3490 H 1 noname 0.0280 39 H12 2.6163 -12.5248 3.7109 H 1 noname 0.0280 40 H13 4.5861 -15.5856 -0.8498 H 1 noname 0.0329 41 H14 3.7031 -14.1217 -0.4168 H 1 noname 0.0329 42 H15 6.5979 -16.1285 0.8491 H 1 noname 0.0625 43 H16 5.0540 -12.2827 0.1332 H 1 noname 0.0625 44 H17 8.6568 -15.1545 1.6361 H 1 noname 0.0625 45 H18 7.1129 -11.3097 0.9192 H 1 noname 0.0625 46 H19 9.3176 -11.4746 1.7033 H 1 noname 0.0316 47 H20 10.1595 -12.9725 1.2883 H 1 noname 0.0316 48 H21 9.5976 -13.9134 3.5222 H 1 noname 0.0270 49 H22 8.6846 -12.4385 3.9172 H 1 noname 0.0270 50 H23 10.7575 -11.0955 3.6903 H 1 noname 0.0267 51 H24 11.6684 -12.5684 3.2853 H 1 noname 0.0267 52 H25 10.1794 -12.0634 5.9052 H 1 noname 0.0266 53 H26 11.0894 -13.5353 5.4982 H 1 noname 0.0266 54 H27 13.1662 -12.1883 5.2772 H 1 noname 0.0266 55 H28 12.2503 -10.7194 5.6842 H 1 noname 0.0266 56 H29 11.7163 -11.6333 7.9112 H 1 noname 0.0266 57 H30 12.5003 -13.1662 7.4912 H 1 noname 0.0266 58 H31 14.0111 -11.9002 8.8742 H 1 noname 0.0266 59 H32 14.6791 -11.9623 7.2332 H 1 noname 0.0266 60 H33 13.8821 -9.6643 6.7993 H 1 noname 0.0266 61 H34 13.0971 -9.6173 8.3942 H 1 noname 0.0266 62 H35 15.3150 -9.8913 9.4842 H 1 noname 0.0266 63 H36 16.0929 -9.9333 7.8863 H 1 noname 0.0266 64 H37 15.2649 -7.6413 7.4184 H 1 noname 0.0266 65 H38 14.4709 -7.6003 9.0093 H 1 noname 0.0266 66 H39 16.6807 -7.8742 10.1163 H 1 noname 0.0264 67 H40 17.4737 -7.9102 8.5264 H 1 noname 0.0264 68 H41 17.6256 -5.6613 9.5514 H 1 noname 0.0230 69 H42 16.6537 -5.6123 8.0634 H 1 noname 0.0230 70 H43 15.8528 -5.5773 9.6524 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 28 1 3 2 3 1 4 2 29 1 5 2 30 1 6 3 4 1 7 3 5 1 8 3 31 1 9 4 6 1 10 4 7 1 11 5 8 1 12 5 32 1 13 5 33 1 14 6 8 1 15 6 34 1 16 6 35 1 17 7 9 1 18 7 36 1 19 7 37 1 20 8 38 1 21 8 39 1 22 9 10 1 23 9 40 1 24 9 41 1 25 10 11 2 26 10 12 1 27 11 13 1 28 11 42 1 29 12 14 2 30 12 43 1 31 13 15 2 32 13 44 1 33 14 15 1 34 14 45 1 35 15 16 1 36 16 17 1 37 16 46 1 38 16 47 1 39 17 18 1 40 17 48 1 41 17 49 1 42 18 19 1 43 18 50 1 44 18 51 1 45 19 20 1 46 19 52 1 47 19 53 1 48 20 21 1 49 20 54 1 50 20 55 1 51 21 22 1 52 21 56 1 53 21 57 1 54 22 23 1 55 22 58 1 56 22 59 1 57 23 24 1 58 23 60 1 59 23 61 1 60 24 25 1 61 24 62 1 62 24 63 1 63 25 26 1 64 25 64 1 65 25 65 1 66 26 27 1 67 26 66 1 68 26 67 1 69 27 68 1 70 27 69 1 71 27 70 1 @SUBSTRUCTURE 1 noname 1