COMPND HMDB0288835 HETATM 1 C1 UNL 1 11.004 -1.231 -2.392 1.00 0.00 C HETATM 2 C2 UNL 1 10.895 0.240 -2.674 1.00 0.00 C HETATM 3 C3 UNL 1 9.785 0.858 -1.820 1.00 0.00 C HETATM 4 C4 UNL 1 9.743 2.313 -2.164 1.00 0.00 C HETATM 5 C5 UNL 1 8.759 3.149 -1.453 1.00 0.00 C HETATM 6 C6 UNL 1 7.306 2.827 -1.619 1.00 0.00 C HETATM 7 O1 UNL 1 6.551 3.783 -0.879 1.00 0.00 O HETATM 8 C7 UNL 1 6.952 1.472 -1.108 1.00 0.00 C HETATM 9 C8 UNL 1 7.096 1.092 0.153 1.00 0.00 C HETATM 10 C9 UNL 1 6.722 -0.278 0.614 1.00 0.00 C HETATM 11 C10 UNL 1 7.809 -0.973 1.333 1.00 0.00 C HETATM 12 O2 UNL 1 9.037 -0.878 1.184 1.00 0.00 O HETATM 13 C11 UNL 1 7.121 -1.829 2.290 1.00 0.00 C HETATM 14 C12 UNL 1 5.894 -1.400 2.489 1.00 0.00 C HETATM 15 C13 UNL 1 5.654 -0.215 1.680 1.00 0.00 C HETATM 16 C14 UNL 1 4.249 -0.163 1.114 1.00 0.00 C HETATM 17 C15 UNL 1 3.892 -1.323 0.302 1.00 0.00 C HETATM 18 C16 UNL 1 2.884 -2.129 0.604 1.00 0.00 C HETATM 19 C17 UNL 1 2.013 -1.967 1.767 1.00 0.00 C HETATM 20 C18 UNL 1 0.554 -1.789 1.302 1.00 0.00 C HETATM 21 C19 UNL 1 -0.290 -1.603 2.521 1.00 0.00 C HETATM 22 C20 UNL 1 -1.731 -1.423 2.195 1.00 0.00 C HETATM 23 O3 UNL 1 -2.117 -1.500 1.002 1.00 0.00 O HETATM 24 O4 UNL 1 -2.693 -1.169 3.140 1.00 0.00 O HETATM 25 C21 UNL 1 -4.047 -0.980 2.997 1.00 0.00 C HETATM 26 C22 UNL 1 -4.517 0.154 2.161 1.00 0.00 C HETATM 27 C23 UNL 1 -6.058 0.142 2.203 1.00 0.00 C HETATM 28 O5 UNL 1 -6.518 -1.030 1.555 1.00 0.00 O HETATM 29 P1 UNL 1 -8.229 -1.018 1.616 1.00 0.00 P HETATM 30 O6 UNL 1 -8.691 -2.435 1.781 1.00 0.00 O HETATM 31 O7 UNL 1 -8.757 -0.045 2.901 1.00 0.00 O1- HETATM 32 O8 UNL 1 -8.875 -0.373 0.193 1.00 0.00 O HETATM 33 C24 UNL 1 -9.960 0.437 0.504 1.00 0.00 C HETATM 34 C25 UNL 1 -10.529 1.007 -0.758 1.00 0.00 C HETATM 35 N1 UNL 1 -10.992 0.037 -1.697 1.00 0.00 N1+ HETATM 36 C26 UNL 1 -12.327 0.452 -2.150 1.00 0.00 C HETATM 37 C27 UNL 1 -11.070 -1.302 -1.202 1.00 0.00 C HETATM 38 C28 UNL 1 -10.152 0.005 -2.905 1.00 0.00 C HETATM 39 O9 UNL 1 -4.150 0.151 0.822 1.00 0.00 O HETATM 40 C29 UNL 1 -3.569 1.280 0.257 1.00 0.00 C HETATM 41 C30 UNL 1 -3.163 1.315 -1.183 1.00 0.00 C HETATM 42 O10 UNL 1 -3.363 2.315 0.938 1.00 0.00 O HETATM 43 H1 UNL 1 10.021 -1.722 -2.247 1.00 0.00 H HETATM 44 H2 UNL 1 11.680 -1.370 -1.523 1.00 0.00 H HETATM 45 H3 UNL 1 11.488 -1.712 -3.281 1.00 0.00 H HETATM 46 H4 UNL 1 11.850 0.719 -2.365 1.00 0.00 H HETATM 47 H5 UNL 1 10.686 0.409 -3.740 1.00 0.00 H HETATM 48 H6 UNL 1 10.077 0.679 -0.767 1.00 0.00 H HETATM 49 H7 UNL 1 8.845 0.334 -2.037 1.00 0.00 H HETATM 50 H8 UNL 1 9.593 2.352 -3.294 1.00 0.00 H HETATM 51 H9 UNL 1 10.777 2.721 -1.939 1.00 0.00 H HETATM 52 H10 UNL 1 8.963 3.015 -0.335 1.00 0.00 H HETATM 53 H11 UNL 1 8.946 4.246 -1.592 1.00 0.00 H HETATM 54 H12 UNL 1 6.998 2.893 -2.675 1.00 0.00 H HETATM 55 H13 UNL 1 6.927 3.781 0.040 1.00 0.00 H HETATM 56 H14 UNL 1 6.537 0.733 -1.797 1.00 0.00 H HETATM 57 H15 UNL 1 7.499 1.812 0.850 1.00 0.00 H HETATM 58 H16 UNL 1 6.433 -0.904 -0.251 1.00 0.00 H HETATM 59 H17 UNL 1 7.597 -2.700 2.756 1.00 0.00 H HETATM 60 H18 UNL 1 5.214 -1.924 3.187 1.00 0.00 H HETATM 61 H19 UNL 1 5.838 0.744 2.235 1.00 0.00 H HETATM 62 H20 UNL 1 4.292 0.718 0.393 1.00 0.00 H HETATM 63 H21 UNL 1 3.552 0.160 1.876 1.00 0.00 H HETATM 64 H22 UNL 1 4.470 -1.563 -0.607 1.00 0.00 H HETATM 65 H23 UNL 1 2.691 -2.966 -0.057 1.00 0.00 H HETATM 66 H24 UNL 1 2.199 -1.142 2.437 1.00 0.00 H HETATM 67 H25 UNL 1 1.957 -2.953 2.333 1.00 0.00 H HETATM 68 H26 UNL 1 0.307 -2.723 0.760 1.00 0.00 H HETATM 69 H27 UNL 1 0.480 -0.965 0.575 1.00 0.00 H HETATM 70 H28 UNL 1 0.116 -0.808 3.167 1.00 0.00 H HETATM 71 H29 UNL 1 -0.222 -2.551 3.122 1.00 0.00 H HETATM 72 H30 UNL 1 -4.455 -0.783 4.039 1.00 0.00 H HETATM 73 H31 UNL 1 -4.608 -1.894 2.683 1.00 0.00 H HETATM 74 H32 UNL 1 -4.243 1.152 2.627 1.00 0.00 H HETATM 75 H33 UNL 1 -6.482 1.043 1.766 1.00 0.00 H HETATM 76 H34 UNL 1 -6.403 0.052 3.254 1.00 0.00 H HETATM 77 H35 UNL 1 -10.723 -0.073 1.118 1.00 0.00 H HETATM 78 H36 UNL 1 -9.545 1.278 1.121 1.00 0.00 H HETATM 79 H37 UNL 1 -11.330 1.744 -0.507 1.00 0.00 H HETATM 80 H38 UNL 1 -9.707 1.590 -1.264 1.00 0.00 H HETATM 81 H39 UNL 1 -12.879 -0.456 -2.402 1.00 0.00 H HETATM 82 H40 UNL 1 -12.239 1.123 -3.040 1.00 0.00 H HETATM 83 H41 UNL 1 -12.822 1.021 -1.354 1.00 0.00 H HETATM 84 H42 UNL 1 -11.715 -1.876 -1.931 1.00 0.00 H HETATM 85 H43 UNL 1 -10.054 -1.791 -1.220 1.00 0.00 H HETATM 86 H44 UNL 1 -11.537 -1.365 -0.208 1.00 0.00 H HETATM 87 H45 UNL 1 -10.565 -0.794 -3.556 1.00 0.00 H HETATM 88 H46 UNL 1 -9.138 -0.264 -2.591 1.00 0.00 H HETATM 89 H47 UNL 1 -10.198 0.960 -3.450 1.00 0.00 H HETATM 90 H48 UNL 1 -2.105 1.566 -1.223 1.00 0.00 H HETATM 91 H49 UNL 1 -3.447 0.365 -1.684 1.00 0.00 H HETATM 92 H50 UNL 1 -3.736 2.108 -1.724 1.00 0.00 H CONECT 1 2 43 44 45 CONECT 2 3 46 47 CONECT 3 4 48 49 CONECT 4 5 50 51 CONECT 5 6 52 53 CONECT 6 7 8 54 CONECT 7 55 CONECT 8 9 9 56 CONECT 9 10 57 CONECT 10 11 15 58 CONECT 11 12 12 13 CONECT 13 14 14 59 CONECT 14 15 60 CONECT 15 16 61 CONECT 16 17 62 63 CONECT 17 18 18 64 CONECT 18 19 65 CONECT 19 20 66 67 CONECT 20 21 68 69 CONECT 21 22 70 71 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 72 73 CONECT 26 27 39 74 CONECT 27 28 75 76 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 32 33 CONECT 33 34 77 78 CONECT 34 35 79 80 CONECT 35 36 37 38 CONECT 36 81 82 83 CONECT 37 84 85 86 CONECT 38 87 88 89 CONECT 39 40 CONECT 40 41 42 42 CONECT 41 90 91 92 END