REMARK REMARK TITLE MOLECULE REMARK CHARGE-VALUE 0 REMARK MULTIPLICITY-VALUE 1 REMARK REMARK 888 REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) ATOM 1 CT1 ACE 1 -2.330 -4.834 1.670 CH3 ATOM 2 H1 ACE 1 -1.818 -4.561 2.617 HH31 ATOM 3 H1 ACE 1 -3.425 -4.848 1.852 HH32 ATOM 4 H1 ACE 1 -2.001 -5.850 1.368 HH33 ATOM 5 C2 ACE 1 -2.022 -3.863 0.566 C ATOM 6 O3 ACE 1 -2.600 -4.067 -0.643 O ATOM 7 N4 AMA 1 -1.229 -2.856 0.769 N ATOM 8 H4 AAA 1 -0.727 -2.792 1.669 HN ATOM 9 C5 AMA 1 -0.831 -1.998 -0.341 CA ATOM 10 H5 AAA 1 -1.718 -1.781 -0.981 HA ATOM 11 C6 AMA 1 0.259 -2.680 -1.144 C ATOM 12 O7 AMA 1 1.398 -3.056 -0.507 O ATOM 13 CT8 AMA 1 -0.336 -0.648 0.200 CB ATOM 14 H8 AAA 1 -1.109 -0.210 0.866 HB1 ATOM 15 H8 AAA 1 0.595 -0.783 0.791 HB2 ATOM 16 S9 AMA 1 -0.030 0.506 -1.129 SG ATOM 17 N10 NMA 1 0.100 -2.911 -2.409 N ATOM 18 H10 NMA 1 -0.751 -2.584 -2.891 H ATOM 19 CT11 NMA 1 1.178 -3.507 -3.171 CA ATOM 20 H11 NMA 1 0.853 -3.655 -4.223 HA1 ATOM 21 H11 NMA 1 2.065 -2.837 -3.168 HA2 ATOM 22 H11 NMA 1 1.449 -4.498 -2.748 HA3 ATOM 23 N12 AMA 1 2.834 2.708 -0.807 N1 ATOM 24 C13 AMA 1 2.076 3.470 -1.623 C1 ATOM 25 CT14 AMA 1 0.621 3.143 -1.572 C2 ATOM 26 H14 AAA 1 0.041 4.041 -1.265 H1 ATOM 27 H14 AAA 1 0.275 2.785 -2.566 H2 ATOM 28 C15 AMA 1 0.564 2.061 -0.484 C3 ATOM 29 H15 AAA 1 -0.060 2.391 0.374 H3 ATOM 30 C16 AMA 1 1.997 1.943 -0.074 C4 ATOM 31 O17 AMA 1 2.572 4.513 -2.328 O1 ATOM 32 O18 AMA 1 2.396 1.266 1.028 O2 ATOM 33 N19 AMA 1 3.767 6.301 1.301 N2 ATOM 34 C20 AMA 1 4.875 6.961 1.694 C5 ATOM 35 CT21 AMA 1 4.625 8.367 2.127 C6 ATOM 36 H21 AAA 1 4.826 8.480 3.213 H4 ATOM 37 H21 AAA 1 5.248 9.071 1.534 H5 ATOM 38 CT22 AMA 1 3.142 8.545 1.807 C7 ATOM 39 H22 AAA 1 2.547 8.754 2.721 H6 ATOM 40 H22 AAA 1 2.991 9.342 1.047 H7 ATOM 41 C23 AMA 1 2.778 7.213 1.242 C8 ATOM 42 O24 AMA 1 6.120 6.472 1.487 O3 ATOM 43 O25 AMA 1 1.645 7.004 0.531 O4 ATOM 44 C26 AMM 1 3.932 4.184 0.647 C1 ATOM 45 O27 AMM 1 3.899 5.508 0.217 O1 ATOM 46 O28 AMM 1 3.685 3.849 1.941 O2 ATOM 47 CT29 AAA 1 4.108 3.186 -0.277 C1 ATOM 48 H29 AAA 1 4.745 3.555 -1.111 H9 ATOM 49 H29 AAA 1 4.666 2.341 0.183 H8 CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 5 1 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 11 13 CONECT 10 9 CONECT 11 9 12 17 CONECT 12 11 CONECT 13 9 14 15 16 CONECT 14 13 CONECT 15 13 CONECT 16 13 28 CONECT 17 11 18 19 CONECT 18 17 CONECT 19 17 20 21 22 CONECT 20 19 CONECT 21 19 CONECT 22 19 CONECT 23 24 30 47 CONECT 24 23 25 31 CONECT 25 24 26 27 28 CONECT 26 25 CONECT 27 25 CONECT 28 16 25 29 30 CONECT 29 28 CONECT 30 23 28 32 CONECT 31 24 CONECT 32 30 CONECT 33 34 41 45 CONECT 34 33 35 42 CONECT 35 34 36 37 38 CONECT 36 35 CONECT 37 35 CONECT 38 35 39 40 41 CONECT 39 38 CONECT 40 38 CONECT 41 33 38 43 CONECT 42 34 CONECT 43 41 CONECT 44 45 46 47 CONECT 45 33 44 CONECT 46 44 CONECT 47 23 44 48 49 CONECT 48 47 CONECT 49 47 END