REMARK Name = LIG001311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.640 -0.318 -0.109 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -1.593 0.557 -0.019 0.00 0.00 +0.255 C ATOM 3 O LIG 1 -1.464 1.537 0.688 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.591 0.114 -0.985 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -1.103 -0.990 -1.640 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -0.394 -1.643 -2.628 0.00 0.00 +0.015 A ATOM 7 C LIG 1 0.876 -1.143 -2.938 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.398 -0.017 -2.265 0.00 0.00 +0.049 A ATOM 9 C LIG 1 0.656 0.633 -1.275 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -2.432 -1.249 -1.092 0.00 0.00 +0.254 C ATOM 11 O LIG 1 -3.167 -2.142 -1.467 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -6.909 1.892 2.542 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -6.015 1.277 1.970 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -5.734 1.503 0.645 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -6.261 2.245 0.204 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -4.707 0.970 -0.102 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -4.498 1.365 -1.248 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -3.920 -0.162 0.566 0.00 0.00 +0.171 C ATOM 19 C LIG 1 -3.812 0.088 2.067 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -5.211 0.197 2.657 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 N LIG 1 2.701 0.463 -2.571 0.00 0.00 -0.216 N ATOM 22 H LIG 1 2.896 1.451 -2.391 0.00 0.00 +0.174 HD BRANCH 21 23 ATOM 23 S LIG 1 4.053 -0.496 -2.212 0.00 0.00 +0.076 S ATOM 24 O LIG 1 5.209 0.339 -2.453 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 3.911 -1.779 -2.867 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 3.892 -0.760 -0.458 0.00 0.00 +0.150 A ATOM 27 C LIG 1 4.476 0.095 0.484 0.00 0.00 +0.157 A ATOM 28 C LIG 1 4.344 -0.192 1.848 0.00 0.00 +0.048 A ATOM 29 C LIG 1 3.612 -1.303 2.271 0.00 0.00 +0.004 A ATOM 30 C LIG 1 3.032 -2.154 1.334 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.180 -1.892 -0.028 0.00 0.00 +0.032 A BRANCH 27 32 ATOM 32 O LIG 1 5.276 1.147 0.140 0.00 0.00 -0.404 OA BRANCH 32 33 ATOM 33 C LIG 1 4.574 2.384 0.151 0.00 0.00 +0.575 C ATOM 34 F LIG 1 3.538 2.349 -0.722 0.00 0.00 -0.133 F ATOM 35 F LIG 1 5.409 3.375 -0.221 0.00 0.00 -0.133 F ATOM 36 F LIG 1 4.100 2.665 1.383 0.00 0.00 -0.133 F ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 8 21 TORSDOF 6