REMARK Name = LIG000536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.800 -0.730 0.946 0.00 0.00 -0.018 A ATOM 2 C LIG 1 -0.016 -1.437 0.019 0.00 0.00 +0.009 A ATOM 3 C LIG 1 1.357 -1.612 0.221 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.978 -1.073 1.352 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.210 -0.380 2.293 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.165 -0.209 2.086 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -5.025 -0.194 0.348 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.197 0.911 0.569 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -2.823 0.734 0.767 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -2.245 -0.546 0.735 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -3.087 -1.644 0.489 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -4.462 -1.473 0.292 0.00 0.00 +0.010 A BRANCH 7 26 ATOM 13 C LIG 1 -8.265 1.374 -0.767 0.00 0.00 +0.184 C ATOM 14 C LIG 1 -8.811 0.359 -1.721 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -8.931 -0.978 -1.375 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -9.621 -1.538 -2.443 0.00 0.00 +0.135 A ATOM 17 N LIG 1 -9.858 -0.610 -3.349 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 -9.967 -2.968 -2.618 0.00 0.00 +0.088 C ATOM 19 C LIG 1 -8.466 -1.509 -0.167 0.00 0.00 +0.097 A ATOM 20 S LIG 1 -9.232 -2.845 0.521 0.00 0.00 -0.075 S ATOM 21 C LIG 1 -8.314 -2.719 1.952 0.00 0.00 -0.008 A ATOM 22 C LIG 1 -7.402 -1.673 1.898 0.00 0.00 -0.029 A ATOM 23 C LIG 1 -6.506 -1.299 3.042 0.00 0.00 +0.045 C ATOM 24 C LIG 1 -8.571 -3.671 3.075 0.00 0.00 +0.052 C ATOM 25 C LIG 1 -7.429 -1.006 0.602 0.00 0.00 +0.035 A ATOM 26 C LIG 1 -6.488 0.025 0.133 0.00 0.00 +0.076 C ATOM 27 N LIG 1 -9.348 0.572 -2.902 0.00 0.00 -0.132 NA ATOM 28 N LIG 1 -6.852 1.095 -0.487 0.00 0.00 -0.271 NA BRANCH 13 29 ATOM 29 C LIG 1 -8.335 2.797 -1.332 0.00 0.00 +0.155 C BRANCH 29 30 ATOM 30 C LIG 1 -9.735 3.321 -1.533 0.00 0.00 +0.309 C ATOM 31 O LIG 1 -10.015 4.194 -2.347 0.00 0.00 -0.251 OA BRANCH 30 33 ATOM 32 C LIG 1 -11.958 3.253 -0.806 0.00 0.00 +0.280 C ATOM 33 O LIG 1 -10.616 2.792 -0.639 0.00 0.00 -0.468 OA ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 13 29 ENDBRANCH 7 26 ENDBRANCH 1 10 BRANCH 4 34 ATOM 34 C LIG 1 3.442 -1.282 1.525 0.00 0.00 +0.244 C ATOM 35 N LIG 1 4.115 -0.314 2.240 0.00 0.00 -0.307 N ATOM 36 H LIG 1 3.654 0.567 2.414 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 3.988 -2.255 1.019 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 5.557 -0.326 2.344 0.00 0.00 +0.139 C BRANCH 38 39 ATOM 39 C LIG 1 6.175 0.611 1.334 0.00 0.00 -0.030 A ATOM 40 C LIG 1 6.347 0.195 0.004 0.00 0.00 +0.007 A ATOM 41 C LIG 1 6.888 1.060 -0.947 0.00 0.00 +0.029 A ATOM 42 C LIG 1 7.273 2.346 -0.564 0.00 0.00 +0.109 A ATOM 43 C LIG 1 7.084 2.787 0.749 0.00 0.00 +0.029 A ATOM 44 C LIG 1 6.537 1.918 1.695 0.00 0.00 +0.007 A BRANCH 42 45 ATOM 45 S LIG 1 7.974 3.453 -1.768 0.00 0.00 +0.072 S ATOM 46 O LIG 1 7.515 3.049 -3.079 0.00 0.00 -0.150 OA ATOM 47 O LIG 1 7.771 4.802 -1.282 0.00 0.00 -0.150 OA BRANCH 45 48 ATOM 48 N LIG 1 9.628 3.161 -1.629 0.00 0.00 -0.214 N ATOM 49 H LIG 1 10.103 3.791 -0.989 0.00 0.00 +0.174 HD BRANCH 48 50 ATOM 50 C LIG 1 10.127 1.847 -1.814 0.00 0.00 +0.072 A ATOM 51 C LIG 1 10.557 1.069 -0.732 0.00 0.00 +0.071 A ATOM 52 C LIG 1 11.013 -0.248 -0.882 0.00 0.00 +0.022 A ATOM 53 C LIG 1 11.344 -0.714 0.430 0.00 0.00 +0.077 A ATOM 54 C LIG 1 11.082 0.302 1.323 0.00 0.00 +0.102 A ATOM 55 C LIG 1 11.047 -0.821 -2.183 0.00 0.00 -0.040 A ATOM 56 C LIG 1 11.514 -2.228 -2.457 0.00 0.00 +0.044 C ATOM 57 C LIG 1 10.594 -0.036 -3.263 0.00 0.00 +0.006 A ATOM 58 N LIG 1 10.604 1.367 0.613 0.00 0.00 -0.358 N ATOM 59 H LIG 1 10.305 2.246 1.014 0.00 0.00 +0.165 HD ATOM 60 C LIG 1 10.140 1.267 -3.081 0.00 0.00 +0.027 A BRANCH 53 61 ATOM 61 C LIG 1 11.846 -2.001 0.803 0.00 0.00 +0.101 C ATOM 62 N LIG 1 12.252 -3.043 1.113 0.00 0.00 -0.191 NA ENDBRANCH 53 61 ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 4 34 TORSDOF 12