@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440366 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 28.5175 -5.5353 1.6671 S.2 1 noname -0.1082 2 C1 27.2855 -6.6822 2.0661 C.2 1 noname -0.0114 3 N1 26.5225 -7.3801 1.2142 N.3 1 noname 0.0221 4 N2 26.9235 -7.0291 3.2971 N.3 1 noname 0.0360 5 C2 25.7035 -8.1440 1.9912 C.2 1 noname -0.0238 6 C3 26.6124 -7.2781 -0.2035 C.3 1 noname -0.0001 7 N3 26.0015 -7.8810 3.2432 N.2 1 noname -0.2664 8 C4 24.6865 -9.0789 1.6373 C.2 1 noname -0.0223 9 C5 23.9685 -9.7408 2.6603 C.2 1 noname -0.0226 10 C6 24.3425 -9.3898 0.3024 C.2 1 noname -0.0226 11 C7 22.9525 -10.6658 2.3673 C.2 1 noname -0.0240 12 C8 23.3285 -10.3157 0.0065 C.2 1 noname -0.0240 13 C9 22.6155 -10.9667 1.0294 C.2 1 noname -0.0122 14 N4 21.6495 -11.8396 0.6195 N.3 1 noname -0.1238 15 C10 20.7945 -12.5955 1.3575 C.2 1 noname 0.1246 16 O1 20.7895 -12.5805 2.6085 O.2 1 noname -0.2533 17 N5 19.9395 -13.3754 0.6496 N.3 1 noname -0.1121 18 C11 18.9745 -14.2143 1.1226 C.2 1 noname -0.0192 19 N6 18.1535 -14.9762 0.3577 N.3 1 noname 0.0058 20 C12 18.5985 -14.4363 2.4426 C.2 1 noname 0.0291 21 N7 17.3075 -15.6091 1.1197 N.2 1 noname -0.3044 22 C13 18.1415 -15.1092 -1.0071 C.2 1 noname -0.0222 23 C14 17.5345 -15.3212 2.4106 C.2 1 noname 0.0308 24 C15 16.9175 -15.3401 -1.6740 C.2 1 noname -0.0466 25 C16 19.3214 -15.0552 -1.7830 C.2 1 noname -0.0466 26 C17 16.7815 -15.8461 3.5726 C.3 1 noname 0.0585 27 C18 16.8694 -15.4840 -3.0699 C.2 1 noname -0.0625 28 C19 19.2763 -15.1991 -3.1799 C.2 1 noname -0.0625 29 C20 17.7244 -16.6281 4.5116 C.3 1 noname -0.0545 30 C21 16.1345 -14.6882 4.3616 C.3 1 noname -0.0545 31 C22 15.6585 -16.8000 3.1126 C.3 1 noname -0.0545 32 C23 18.0483 -15.4120 -3.8338 C.2 1 noname -0.0776 33 C24 17.9833 -15.5629 -5.2957 C.3 1 noname -0.0059 34 H1 27.3124 -6.6751 4.1111 H 1 noname 0.1580 35 H2 27.3804 -6.5621 -0.5005 H 1 noname 0.0403 36 H3 26.8734 -8.2479 -0.6264 H 1 noname 0.0403 37 H4 25.6585 -6.9390 -0.6094 H 1 noname 0.0403 38 H5 24.1775 -9.5538 3.6423 H 1 noname 0.0630 39 H6 24.8184 -8.9518 -0.4794 H 1 noname 0.0630 40 H7 22.4685 -11.1127 3.1433 H 1 noname 0.0639 41 H8 23.1095 -10.5127 -0.9703 H 1 noname 0.0639 42 H9 21.5565 -11.9306 -0.3403 H 1 noname 0.1385 43 H10 20.0215 -13.3244 -0.3132 H 1 noname 0.1398 44 H11 19.0025 -14.0173 3.2795 H 1 noname 0.0674 45 H12 16.0495 -15.3961 -1.1390 H 1 noname 0.0643 46 H13 20.2273 -14.9291 -1.3330 H 1 noname 0.0643 47 H14 15.9715 -15.6430 -3.5298 H 1 noname 0.0626 48 H15 20.1422 -15.1551 -3.7178 H 1 noname 0.0626 49 H16 18.5063 -15.9721 4.8976 H 1 noname 0.0240 50 H17 18.1883 -17.4560 3.9726 H 1 noname 0.0240 51 H18 17.1574 -17.0290 5.3515 H 1 noname 0.0240 52 H19 15.4605 -14.1241 3.7146 H 1 noname 0.0240 53 H20 16.9024 -14.0171 4.7486 H 1 noname 0.0240 54 H21 15.5645 -15.0871 5.2006 H 1 noname 0.0240 55 H22 14.9605 -16.2720 2.4607 H 1 noname 0.0240 56 H23 16.0825 -17.6459 2.5687 H 1 noname 0.0240 57 H24 15.1135 -17.1760 3.9786 H 1 noname 0.0240 58 H25 18.9742 -15.4859 -5.7456 H 1 noname 0.0279 59 H26 17.5612 -16.5378 -5.5436 H 1 noname 0.0279 60 H27 17.3473 -14.7819 -5.7146 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 34 1 8 5 8 1 9 5 7 2 10 6 35 1 11 6 36 1 12 6 37 1 13 8 9 2 14 8 10 1 15 9 11 1 16 9 38 1 17 10 12 2 18 10 39 1 19 11 13 2 20 11 40 1 21 12 13 1 22 12 41 1 23 13 14 1 24 14 15 1 25 14 42 1 26 15 16 2 27 15 17 1 28 17 18 1 29 17 43 1 30 18 19 1 31 18 20 2 32 19 21 1 33 19 22 1 34 20 23 1 35 20 44 1 36 21 23 2 37 22 24 2 38 22 25 1 39 23 26 1 40 24 27 1 41 24 45 1 42 25 28 2 43 25 46 1 44 26 29 1 45 26 30 1 46 26 31 1 47 27 32 2 48 27 47 1 49 28 32 1 50 28 48 1 51 29 49 1 52 29 50 1 53 29 51 1 54 30 52 1 55 30 53 1 56 30 54 1 57 31 55 1 58 31 56 1 59 31 57 1 60 32 33 1 61 33 58 1 62 33 59 1 63 33 60 1 @SUBSTRUCTURE 1 noname 1