@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447268 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 11.8424 -11.8424 0.0000 S 1 noname -0.0929 2 O1 11.2943 -10.9403 -1.1909 O.2 1 noname -0.1919 3 O2 11.5263 -11.5793 1.5360 O.2 1 noname -0.1919 4 N1 13.5243 -11.9403 -0.1029 N.3 1 noname 0.0145 5 C1 11.3213 -13.4663 -0.3039 C.2 1 noname 0.0834 6 C2 14.2652 -12.6173 0.9010 C.3 1 noname 0.0338 7 C3 14.2522 -11.2983 -1.1399 C.3 1 noname 0.0298 8 S2 10.9883 -14.5963 0.9681 S.3 1 noname -0.1537 9 C4 11.1593 -13.9893 -1.5808 C.2 1 noname 0.0409 10 C5 15.2642 -11.6402 1.5500 C.3 1 noname 0.0413 11 C6 15.2522 -10.3103 -0.5158 C.3 1 noname 0.0177 12 C7 10.6212 -15.7782 -0.2447 C.2 1 noname 0.0470 13 C8 10.7552 -15.3142 -1.5468 C.2 1 noname -0.0020 14 N2 15.9961 -10.9682 0.5151 N.3 1 noname -0.1306 15 C9 14.5192 -10.6282 2.4451 C.3 1 noname 0.0164 16 C10 17.3551 -10.9632 0.5102 C.2 1 noname -0.0326 17 N3 15.4371 -9.5982 2.9801 N.3 1 noname -0.2885 18 C11 18.0560 -9.7462 0.5823 C.2 1 noname -0.0623 19 C12 18.0770 -12.1691 0.4513 C.2 1 noname -0.0623 20 C13 16.3360 -10.0941 4.0401 C.3 1 noname 0.0595 21 C14 14.7051 -8.5482 3.7081 C.3 1 noname 0.0361 22 C15 19.4599 -9.7361 0.6103 C.2 1 noname -0.0487 23 C16 19.4819 -12.1550 0.4783 C.2 1 noname -0.0487 24 C17 15.4470 -10.2261 5.2901 C.3 1 noname 0.0734 25 C18 17.4239 -9.0161 4.2342 C.3 1 noname 0.0649 26 C19 15.6780 -7.3631 3.8671 C.3 1 noname 0.0624 27 C20 14.3650 -9.1581 5.0791 C.3 1 noname -0.0074 28 C21 20.1988 -10.9400 0.5643 C.2 1 noname -0.0681 29 O3 16.1639 -10.0270 6.5022 O.3 1 noname -0.3912 30 O4 16.8179 -7.7801 4.6232 O.3 1 noname -0.3779 31 C22 21.6937 -10.9420 0.6154 C.3 1 noname 0.1824 32 O5 22.2016 -9.6079 0.5405 O.3 1 noname -0.3764 33 C23 22.2476 -11.5679 1.9334 C.3 1 noname 0.4208 34 C24 22.2766 -11.6559 -0.6254 C.3 1 noname -0.0227 35 F1 21.9606 -12.9059 2.0535 F 1 noname -0.1675 36 F2 23.6165 -11.4469 1.9895 F 1 noname -0.1675 37 F3 21.7426 -10.9179 3.0355 F 1 noname -0.1675 38 H1 13.5992 -13.0252 1.6611 H 1 noname 0.0462 39 H2 14.8171 -13.4372 0.4401 H 1 noname 0.0462 40 H3 13.5852 -10.7613 -1.8118 H 1 noname 0.0458 41 H4 14.7982 -12.0502 -1.7098 H 1 noname 0.0458 42 H5 11.3192 -13.4612 -2.4377 H 1 noname 0.0648 43 H6 15.9251 -12.2282 2.1891 H 1 noname 0.0498 44 H7 15.9021 -9.9252 -1.3058 H 1 noname 0.0448 45 H8 14.7031 -9.4732 -0.0848 H 1 noname 0.0448 46 H9 10.3312 -16.7301 -0.0217 H 1 noname 0.0739 47 H10 10.5792 -15.8801 -2.3767 H 1 noname 0.0631 48 H11 13.7511 -10.1341 1.8481 H 1 noname 0.0447 49 H12 14.0231 -11.1671 3.2521 H 1 noname 0.0447 50 H13 17.5429 -8.8651 0.6303 H 1 noname 0.0639 51 H14 17.5809 -13.0590 0.3923 H 1 noname 0.0639 52 H15 16.8040 -11.0441 3.7822 H 1 noname 0.0518 53 H16 13.8070 -8.2261 3.1782 H 1 noname 0.0492 54 H17 19.9418 -8.8391 0.6713 H 1 noname 0.0627 55 H18 19.9818 -13.0420 0.4344 H 1 noname 0.0627 56 H19 14.9849 -11.2140 5.3052 H 1 noname 0.0618 57 H20 17.9649 -8.8761 3.2992 H 1 noname 0.0583 58 H21 18.1259 -9.3331 5.0052 H 1 noname 0.0583 59 H22 15.9980 -7.0251 2.8812 H 1 noname 0.0582 60 H23 15.1819 -6.5421 4.3842 H 1 noname 0.0582 61 H24 14.3900 -8.4020 5.8652 H 1 noname 0.0310 62 H25 13.3810 -9.6270 5.0452 H 1 noname 0.0310 63 H26 15.6109 -10.0700 7.3102 H 1 noname 0.2105 64 H27 21.9736 -9.0499 1.3145 H 1 noname 0.2117 65 H28 23.3625 -11.5588 -0.6263 H 1 noname 0.0266 66 H29 21.8856 -11.1988 -1.5363 H 1 noname 0.0266 67 H30 22.0216 -12.7158 -0.6184 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 6 38 1 11 6 39 1 12 7 11 1 13 7 40 1 14 7 41 1 15 8 12 1 16 9 13 1 17 9 42 1 18 10 14 1 19 10 15 1 20 10 43 1 21 11 14 1 22 11 44 1 23 11 45 1 24 12 13 2 25 12 46 1 26 13 47 1 27 14 16 1 28 15 17 1 29 15 48 1 30 15 49 1 31 16 18 2 32 16 19 1 33 17 20 1 34 17 21 1 35 18 22 1 36 18 50 1 37 19 23 2 38 19 51 1 39 20 24 1 40 20 25 1 41 20 52 1 42 21 26 1 43 21 27 1 44 21 53 1 45 22 28 2 46 22 54 1 47 23 28 1 48 23 55 1 49 24 29 1 50 24 27 1 51 24 56 1 52 25 30 1 53 25 57 1 54 25 58 1 55 26 30 1 56 26 59 1 57 26 60 1 58 27 61 1 59 27 62 1 60 28 31 1 61 29 63 1 62 31 32 1 63 31 33 1 64 31 34 1 65 32 64 1 66 33 35 1 67 33 36 1 68 33 37 1 69 34 65 1 70 34 66 1 71 34 67 1 @SUBSTRUCTURE 1 noname 1