REMARK Name = BDB023844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.035 -1.427 2.333 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.096 -0.282 1.581 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.188 -0.399 0.737 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.539 0.722 -0.114 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.647 1.770 0.039 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -2.793 3.050 -0.598 0.00 0.00 +0.130 C ATOM 7 C LIG 1 -1.412 3.680 -0.454 0.00 0.00 +0.013 C ATOM 8 C LIG 1 -1.453 5.198 -0.426 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.853 3.068 0.840 0.00 0.00 +0.079 C ATOM 10 C LIG 1 -1.565 1.750 0.920 0.00 0.00 +0.115 A ATOM 11 O LIG 1 -4.518 0.757 -0.853 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -3.762 -1.680 0.939 0.00 0.00 +0.018 A ATOM 13 N LIG 1 -1.233 0.766 1.703 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 -3.043 -2.282 1.955 0.00 0.00 +0.097 A ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -4.884 -2.312 0.281 0.00 0.00 +0.031 A ATOM 16 C LIG 1 -4.888 -2.537 -1.085 0.00 0.00 +0.178 A ATOM 17 O LIG 1 -3.884 -2.262 -1.963 0.00 0.00 -0.452 OA ATOM 18 C LIG 1 -4.476 -2.678 -3.207 0.00 0.00 +0.467 C ATOM 19 O LIG 1 -5.794 -3.246 -3.054 0.00 0.00 -0.449 OA ATOM 20 C LIG 1 -5.968 -3.113 -1.708 0.00 0.00 +0.209 A ATOM 21 C LIG 1 -7.097 -3.511 -1.014 0.00 0.00 +0.175 A ATOM 22 C LIG 1 -7.129 -3.316 0.373 0.00 0.00 +0.082 A ATOM 23 C LIG 1 -6.018 -2.710 1.009 0.00 0.00 +0.029 A BRANCH 22 24 ATOM 24 C LIG 1 -8.271 -3.715 1.246 0.00 0.00 +0.245 C ATOM 25 O LIG 1 -8.257 -3.525 2.457 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 -9.347 -4.307 0.658 0.00 0.00 -0.325 N ATOM 27 H LIG 1 -9.384 -4.457 -0.348 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -10.125 -4.590 1.235 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 21 29 ATOM 29 O LIG 1 -8.129 -4.080 -1.710 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -7.856 -4.075 -2.650 0.00 0.00 +0.292 HD ENDBRANCH 21 29 ENDBRANCH 12 15 BRANCH 1 31 ATOM 31 C LIG 1 -1.084 -1.679 3.400 0.00 0.00 +0.219 C BRANCH 31 34 ATOM 32 N LIG 1 1.040 -0.763 2.696 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.453 0.044 2.466 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 0.305 -1.930 2.855 0.00 0.00 +0.237 C ATOM 35 O LIG 1 0.682 -3.055 2.541 0.00 0.00 -0.274 OA BRANCH 32 42 ATOM 36 C LIG 1 4.029 0.432 0.896 0.00 0.00 +0.126 A ATOM 37 N LIG 1 4.984 -0.425 1.278 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 4.663 -1.392 2.168 0.00 0.00 +0.235 A ATOM 39 F LIG 1 5.673 -2.191 2.544 0.00 0.00 -0.182 F ATOM 40 C LIG 1 3.402 -1.574 2.716 0.00 0.00 +0.116 A ATOM 41 CL LIG 1 3.225 -2.689 4.019 0.00 0.00 -0.077 Cl ATOM 42 C LIG 1 2.391 -0.717 2.274 0.00 0.00 +0.060 A ATOM 43 C LIG 1 2.726 0.311 1.382 0.00 0.00 +0.068 A BRANCH 36 48 ATOM 44 N LIG 1 6.223 0.589 -2.182 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 6.684 0.974 -0.825 0.00 0.00 +0.106 C ATOM 46 C LIG 1 5.736 1.948 -0.065 0.00 0.00 +0.086 C ATOM 47 C LIG 1 6.277 2.359 1.306 0.00 0.00 +0.029 C ATOM 48 N LIG 1 4.319 1.466 -0.015 0.00 0.00 -0.310 N ATOM 49 C LIG 1 3.843 1.109 -1.377 0.00 0.00 +0.122 C ATOM 50 C LIG 1 4.814 0.134 -2.097 0.00 0.00 +0.103 C BRANCH 44 52 ATOM 51 C LIG 1 7.859 1.901 -3.530 0.00 0.00 +0.020 C ATOM 52 C LIG 1 6.393 1.641 -3.189 0.00 0.00 +0.081 C ENDBRANCH 44 52 ENDBRANCH 36 48 ENDBRANCH 32 42 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 8