REMARK Name = LIG001066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.194 -0.643 1.132 0.00 0.00 -0.310 N ATOM 2 H LIG 1 0.392 -1.196 1.955 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.237 -0.347 0.278 0.00 0.00 +0.244 C ATOM 4 O LIG 1 1.185 0.532 -0.574 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.477 -1.152 0.452 0.00 0.00 +0.037 A ATOM 6 C LIG 1 3.707 -0.570 0.120 0.00 0.00 +0.023 A ATOM 7 C LIG 1 4.903 -1.291 0.254 0.00 0.00 +0.003 A ATOM 8 C LIG 1 4.843 -2.611 0.724 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.616 -3.202 1.042 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.433 -2.477 0.902 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 C LIG 1 6.164 -0.653 -0.095 0.00 0.00 +0.090 A ATOM 12 N LIG 1 6.279 0.702 -0.322 0.00 0.00 -0.228 NA ATOM 13 C LIG 1 7.541 0.908 -0.627 0.00 0.00 +0.138 A ATOM 14 N LIG 1 8.267 -0.276 -0.596 0.00 0.00 -0.305 N ATOM 15 C LIG 1 9.631 -0.356 -0.864 0.00 0.00 +0.105 A ATOM 16 C LIG 1 10.306 0.771 -1.166 0.00 0.00 +0.053 A ATOM 17 C LIG 1 9.565 2.030 -1.241 0.00 0.00 +0.018 A ATOM 18 C LIG 1 8.246 2.093 -0.977 0.00 0.00 +0.047 A ATOM 19 C LIG 1 7.386 -1.274 -0.261 0.00 0.00 +0.121 A BRANCH 16 20 ATOM 20 C LIG 1 11.765 0.747 -1.487 0.00 0.00 +0.246 C ATOM 21 N LIG 1 12.522 -0.070 -0.677 0.00 0.00 -0.308 N ATOM 22 H LIG 1 12.070 -0.500 0.120 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 12.230 1.449 -2.378 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 13.991 -0.163 -0.826 0.00 0.00 +0.073 C ATOM 25 C LIG 1 14.655 -1.170 0.144 0.00 0.00 +0.022 C ATOM 26 C LIG 1 14.876 0.000 1.122 0.00 0.00 +0.004 C ATOM 27 C LIG 1 14.774 0.949 -0.088 0.00 0.00 +0.022 C ENDBRANCH 21 24 ENDBRANCH 16 20 ENDBRANCH 7 11 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 -1.030 0.142 1.137 0.00 0.00 +0.120 C BRANCH 28 29 ATOM 29 C LIG 1 -1.876 -0.049 -0.138 0.00 0.00 +0.103 C BRANCH 29 33 ATOM 30 C LIG 1 -6.024 -0.115 -0.893 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -5.253 1.147 -1.301 0.00 0.00 +0.036 C ATOM 32 C LIG 1 -3.756 0.869 -1.353 0.00 0.00 +0.086 C ATOM 33 N LIG 1 -3.225 0.538 -0.022 0.00 0.00 -0.301 NA ATOM 34 C LIG 1 -4.138 -0.275 0.794 0.00 0.00 +0.086 C ATOM 35 C LIG 1 -5.178 -1.045 -0.017 0.00 0.00 +0.036 C BRANCH 30 36 ATOM 36 N LIG 1 -7.272 0.317 -0.209 0.00 0.00 -0.177 NA ATOM 37 H LIG 1 -7.101 0.715 0.715 0.00 0.00 +0.149 HD BRANCH 36 38 ATOM 38 S LIG 1 -8.512 -0.800 -0.092 0.00 0.00 +0.097 S ATOM 39 O LIG 1 -8.326 -1.521 1.142 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -8.693 -1.463 -1.359 0.00 0.00 -0.141 OA BRANCH 38 49 ATOM 41 O LIG 1 -14.024 2.028 2.863 0.00 0.00 -0.275 OA ATOM 42 C LIG 1 -13.548 1.438 1.908 0.00 0.00 +0.220 C ATOM 43 N LIG 1 -14.120 0.384 1.274 0.00 0.00 -0.256 N ATOM 44 H LIG 1 -15.057 0.077 1.485 0.00 0.00 +0.157 HD ATOM 45 C LIG 1 -13.468 0.042 0.135 0.00 0.00 +0.227 C ATOM 46 O LIG 1 -13.912 -0.678 -0.742 0.00 0.00 -0.275 OA ATOM 47 C LIG 1 -12.110 0.689 0.164 0.00 0.00 +0.071 C ATOM 48 C LIG 1 -11.057 -0.335 0.577 0.00 0.00 +0.127 C ATOM 49 N LIG 1 -9.779 0.279 0.132 0.00 0.00 -0.166 NA ATOM 50 C LIG 1 -10.076 1.216 -0.986 0.00 0.00 +0.111 C ATOM 51 C LIG 1 -11.586 1.145 -1.187 0.00 0.00 +0.035 C ATOM 52 C LIG 1 -12.278 1.811 1.195 0.00 0.00 +0.113 C ENDBRANCH 38 49 ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 10