REMARK Name = LIG000402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.602 -1.400 -1.367 0.00 0.00 +0.030 C ATOM 2 C LIG 1 1.836 -0.492 -1.196 0.00 0.00 +0.026 C ATOM 3 C LIG 1 2.251 -0.311 0.262 0.00 0.00 +0.108 C ATOM 4 N LIG 1 2.458 -1.584 0.954 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.104 -1.700 2.182 0.00 0.00 +0.216 C ATOM 6 O LIG 1 3.313 -2.795 2.707 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.893 -2.780 0.334 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.527 -2.479 -0.269 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.546 -0.397 2.838 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 4.064 -0.539 4.271 0.00 0.00 +0.011 C BRANCH 10 11 ATOM 11 C LIG 1 5.322 -1.390 4.498 0.00 0.00 +0.019 C BRANCH 11 12 ATOM 12 C LIG 1 6.507 -1.071 3.584 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 N LIG 1 6.292 -1.638 2.256 0.00 0.00 -0.344 N ATOM 14 H LIG 1 5.789 -2.528 2.281 0.00 0.00 +0.146 HD BRANCH 13 15 ATOM 15 C LIG 1 7.317 -1.621 1.310 0.00 0.00 +0.028 A ATOM 16 C LIG 1 8.372 -0.698 1.342 0.00 0.00 +0.036 A ATOM 17 C LIG 1 9.298 -0.728 0.316 0.00 0.00 +0.051 A ATOM 18 C LIG 1 10.478 0.102 0.087 0.00 0.00 +0.255 C ATOM 19 N LIG 1 11.072 -0.365 -1.054 0.00 0.00 -0.222 N ATOM 20 C LIG 1 10.327 -1.359 -1.633 0.00 0.00 +0.254 C ATOM 21 O LIG 1 10.523 -1.947 -2.680 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 10.806 1.034 0.795 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 9.198 -1.611 -0.740 0.00 0.00 +0.050 A ATOM 24 C LIG 1 8.155 -2.504 -0.840 0.00 0.00 +0.015 A ATOM 25 C LIG 1 7.207 -2.490 0.192 0.00 0.00 +0.024 A BRANCH 19 26 ATOM 26 C LIG 1 12.196 0.264 -1.730 0.00 0.00 +0.171 C ATOM 27 C LIG 1 11.714 1.524 -2.457 0.00 0.00 +0.240 C ATOM 28 O LIG 1 10.543 1.737 -2.766 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 12.701 2.414 -2.819 0.00 0.00 -0.255 N ATOM 30 H LIG 1 12.388 3.236 -3.318 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 14.020 2.410 -2.439 0.00 0.00 +0.219 C ATOM 32 O LIG 1 14.776 3.317 -2.772 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 14.495 1.211 -1.650 0.00 0.00 +0.098 C ATOM 34 C LIG 1 13.369 0.612 -0.818 0.00 0.00 +0.041 C ENDBRANCH 19 26 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 35 ATOM 35 C LIG 1 -0.709 -0.595 -1.438 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 O LIG 1 -0.850 0.196 -0.250 0.00 0.00 -0.489 OA BRANCH 36 40 ATOM 37 C LIG 1 -4.439 2.385 -0.048 0.00 0.00 -0.035 A ATOM 38 C LIG 1 -3.293 2.917 -0.667 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -2.098 2.183 -0.751 0.00 0.00 +0.095 A ATOM 40 C LIG 1 -2.037 0.884 -0.236 0.00 0.00 +0.156 A ATOM 41 C LIG 1 -3.158 0.344 0.399 0.00 0.00 +0.084 A ATOM 42 CL LIG 1 -3.124 -1.226 1.118 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -4.341 1.085 0.488 0.00 0.00 +0.028 A BRANCH 37 45 ATOM 44 C LIG 1 -5.821 4.458 -0.769 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -5.744 3.200 0.136 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -5.710 3.717 1.598 0.00 0.00 +0.021 C BRANCH 45 47 ATOM 47 C LIG 1 -6.998 2.355 -0.192 0.00 0.00 -0.037 A ATOM 48 C LIG 1 -8.065 2.199 0.711 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -9.203 1.460 0.369 0.00 0.00 +0.046 A ATOM 50 C LIG 1 -9.289 0.849 -0.878 0.00 0.00 +0.121 A ATOM 51 C LIG 1 -8.258 1.002 -1.798 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -7.121 1.740 -1.456 0.00 0.00 +0.008 A BRANCH 50 53 ATOM 53 O LIG 1 -10.411 0.185 -1.285 0.00 0.00 -0.492 OA BRANCH 53 54 ATOM 54 C LIG 1 -10.700 -0.965 -0.478 0.00 0.00 +0.232 C BRANCH 54 55 ATOM 55 C LIG 1 -12.068 -1.520 -0.898 0.00 0.00 +0.031 C ATOM 56 C LIG 1 -13.202 -0.527 -0.618 0.00 0.00 +0.035 C ATOM 57 C LIG 1 -14.545 -1.092 -1.084 0.00 0.00 +0.160 C ATOM 58 O LIG 1 -14.584 -2.522 -1.105 0.00 0.00 -0.380 OA ATOM 59 C LIG 1 -13.861 -3.101 -0.025 0.00 0.00 +0.160 C ATOM 60 C LIG 1 -12.363 -2.860 -0.205 0.00 0.00 +0.035 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 45 47 ENDBRANCH 37 45 BRANCH 39 61 ATOM 61 C LIG 1 -0.946 2.796 -1.344 0.00 0.00 +0.103 C ATOM 62 N LIG 1 -0.026 3.300 -1.840 0.00 0.00 -0.191 NA ENDBRANCH 39 61 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 16