REMARK Name = BDB064166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.145 -2.771 -1.323 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.301 -1.300 -1.351 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.065 -0.701 -0.366 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.474 -1.348 0.605 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.161 -0.802 -2.719 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.163 -2.053 -3.602 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.566 -3.119 -2.700 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.868 -2.412 0.031 0.00 0.00 -0.307 N ATOM 9 H LIG 1 0.772 -1.459 -0.294 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.184 -3.267 -0.228 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.251 -4.397 0.248 0.00 0.00 -0.274 OA BRANCH 8 17 ATOM 12 C LIG 1 5.203 -0.075 0.612 0.00 0.00 +0.026 A ATOM 13 C LIG 1 5.113 -1.180 -0.261 0.00 0.00 +0.132 A ATOM 14 F LIG 1 6.036 -1.365 -1.219 0.00 0.00 -0.205 F ATOM 15 C LIG 1 4.062 -2.094 -0.181 0.00 0.00 +0.044 A ATOM 16 C LIG 1 3.097 -1.896 0.793 0.00 0.00 -0.021 A ATOM 17 C LIG 1 1.859 -2.709 1.037 0.00 0.00 +0.104 C ATOM 18 C LIG 1 1.445 -2.218 2.441 0.00 0.00 +0.032 C ATOM 19 C LIG 1 2.001 -0.792 2.605 0.00 0.00 +0.037 C ATOM 20 C LIG 1 3.173 -0.809 1.673 0.00 0.00 -0.042 A ATOM 21 C LIG 1 4.210 0.111 1.589 0.00 0.00 +0.016 A BRANCH 12 24 ATOM 22 C LIG 1 5.088 3.044 -0.236 0.00 0.00 +0.067 C ATOM 23 C LIG 1 6.275 2.233 0.147 0.00 0.00 +0.053 A ATOM 24 C LIG 1 6.295 0.889 0.495 0.00 0.00 +0.044 A ATOM 25 S LIG 1 7.907 0.408 0.846 0.00 0.00 -0.075 S ATOM 26 C LIG 1 8.440 1.997 0.502 0.00 0.00 +0.156 A ATOM 27 N LIG 1 7.510 2.864 0.168 0.00 0.00 -0.252 NA ENDBRANCH 12 24 ENDBRANCH 8 17 ENDBRANCH 1 10 BRANCH 6 28 ATOM 28 O LIG 1 -2.493 -2.442 -3.937 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -2.923 -1.705 -4.404 0.00 0.00 +0.210 HD ENDBRANCH 6 28 BRANCH 3 30 ATOM 30 C LIG 1 -2.377 0.818 -0.458 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -1.473 1.703 0.456 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -1.527 1.291 1.939 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -1.928 3.176 0.350 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -0.011 1.633 -0.026 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 N LIG 1 -3.796 0.914 -0.102 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -4.055 0.453 0.767 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -4.756 0.959 -1.090 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -4.509 1.176 -2.271 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.160 0.716 -0.639 0.00 0.00 +0.133 C ATOM 40 C LIG 1 -6.680 1.375 0.633 0.00 0.00 +0.033 C ATOM 41 C LIG 1 -7.128 1.891 -0.702 0.00 0.00 +0.033 C BRANCH 39 42 ATOM 42 C LIG 1 -6.684 -0.583 -0.986 0.00 0.00 +0.079 C ATOM 43 N LIG 1 -7.130 -1.621 -1.250 0.00 0.00 -0.195 NA ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 3 30 TORSDOF 9