REMARK Name = LIG000375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.958 -0.732 0.743 0.00 0.00 +0.251 C ATOM 2 N LIG 1 1.886 -1.472 0.271 0.00 0.00 -0.313 N ATOM 3 H LIG 1 2.039 -2.071 -0.530 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 2.965 -0.197 1.846 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 4.110 -0.635 -0.266 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 5.276 0.043 0.205 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 6.018 1.746 -1.356 0.00 0.00 +0.151 A ATOM 8 C LIG 1 5.315 1.341 -0.219 0.00 0.00 +0.148 A ATOM 9 C LIG 1 4.717 2.301 0.605 0.00 0.00 +0.049 A ATOM 10 C LIG 1 4.773 3.654 0.270 0.00 0.00 +0.019 A ATOM 11 C LIG 1 5.439 4.050 -0.886 0.00 0.00 +0.020 A ATOM 12 BR LIG 1 5.519 5.883 -1.340 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 6.063 3.107 -1.702 0.00 0.00 +0.047 A BRANCH 7 14 ATOM 14 S LIG 1 6.857 0.596 -2.424 0.00 0.00 +0.076 S ATOM 15 O LIG 1 6.980 1.238 -3.719 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 6.229 -0.704 -2.324 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 N LIG 1 8.431 0.522 -1.798 0.00 0.00 -0.213 N ATOM 18 H LIG 1 8.933 1.384 -2.027 0.00 0.00 +0.174 HD BRANCH 17 20 ATOM 19 C LIG 1 8.878 1.155 0.525 0.00 0.00 +0.146 A ATOM 20 C LIG 1 8.579 0.150 -0.421 0.00 0.00 +0.090 A ATOM 21 C LIG 1 8.369 -1.184 -0.043 0.00 0.00 +0.041 A ATOM 22 C LIG 1 8.475 -1.503 1.319 0.00 0.00 +0.046 A ATOM 23 C LIG 1 8.777 -0.498 2.221 0.00 0.00 +0.171 A ATOM 24 O LIG 1 8.833 -1.023 3.474 0.00 0.00 -0.354 OA ATOM 25 N LIG 1 8.566 -2.382 3.422 0.00 0.00 -0.082 NA ATOM 26 C LIG 1 8.348 -2.660 2.129 0.00 0.00 +0.088 A ATOM 27 C LIG 1 8.020 -4.040 1.703 0.00 0.00 +0.070 C ATOM 28 C LIG 1 8.989 0.839 1.883 0.00 0.00 +0.097 A BRANCH 19 30 ATOM 29 C LIG 1 9.098 3.496 0.924 0.00 0.00 +0.277 C ATOM 30 O LIG 1 9.046 2.415 -0.004 0.00 0.00 -0.493 OA ENDBRANCH 19 30 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 7 14 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 0.747 -1.763 1.119 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 -0.437 -2.241 0.286 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 -1.647 -2.584 1.157 0.00 0.00 +0.020 C BRANCH 33 34 ATOM 34 C LIG 1 -2.801 -3.188 0.353 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 N LIG 1 -3.428 -2.231 -0.529 0.00 0.00 -0.313 N ATOM 36 H LIG 1 -4.159 -1.622 -0.160 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -3.075 -2.068 -1.852 0.00 0.00 +0.251 C ATOM 38 O LIG 1 -2.208 -2.736 -2.412 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.856 -0.980 -2.591 0.00 0.00 +0.324 C BRANCH 39 40 ATOM 40 O LIG 1 -4.737 -0.320 -1.688 0.00 0.00 -0.482 OA BRANCH 40 41 ATOM 41 C LIG 1 -5.754 0.397 -2.232 0.00 0.00 +0.134 A ATOM 42 C LIG 1 -6.898 0.557 -1.470 0.00 0.00 +0.091 A ATOM 43 C LIG 1 -7.245 0.045 -0.140 0.00 0.00 +0.258 C ATOM 44 N LIG 1 -8.525 0.459 0.118 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -9.016 1.234 -0.898 0.00 0.00 +0.255 C ATOM 46 O LIG 1 -10.086 1.804 -0.981 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -6.519 -0.635 0.563 0.00 0.00 -0.269 OA ATOM 48 C LIG 1 -7.983 1.281 -1.930 0.00 0.00 +0.053 A ATOM 49 C LIG 1 -7.984 1.900 -3.164 0.00 0.00 +0.014 A ATOM 50 C LIG 1 -6.834 1.770 -3.942 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -5.726 1.025 -3.481 0.00 0.00 +0.046 A BRANCH 44 52 ATOM 52 C LIG 1 -9.195 0.232 1.390 0.00 0.00 +0.171 C ATOM 53 C LIG 1 -9.162 1.518 2.221 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -8.320 2.401 2.079 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -10.109 1.611 3.216 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -10.093 2.463 3.761 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -11.171 0.773 3.450 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -12.005 1.027 4.314 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -11.220 -0.495 2.632 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -10.628 -0.276 1.250 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 16