REMARK Name = BDB010004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.286 -0.130 0.669 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.140 0.354 0.052 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.810 -0.647 0.085 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.217 -1.641 0.845 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.818 -2.785 1.198 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.079 -2.857 0.759 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.734 -1.947 0.001 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.109 -0.821 -0.388 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.061 -1.321 1.189 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.344 0.888 -0.338 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.553 0.593 0.783 0.00 0.00 +0.059 A ATOM 12 C LIG 1 3.003 0.976 2.055 0.00 0.00 +0.018 A ATOM 13 C LIG 1 4.192 1.702 2.210 0.00 0.00 -0.050 A ATOM 14 C LIG 1 4.674 2.079 3.579 0.00 0.00 +0.044 C ATOM 15 C LIG 1 4.949 2.018 1.076 0.00 0.00 +0.007 A ATOM 16 C LIG 1 4.524 1.621 -0.194 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 17 O LIG 1 2.906 0.509 -1.583 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 3.783 -0.434 -2.234 0.00 0.00 +0.257 C BRANCH 18 19 ATOM 19 C LIG 1 3.677 -1.839 -1.633 0.00 0.00 +0.200 C BRANCH 19 21 ATOM 20 C LIG 1 4.304 -3.108 0.254 0.00 0.00 +0.194 C ATOM 21 O LIG 1 4.572 -1.948 -0.523 0.00 0.00 -0.380 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 6 22 ATOM 22 C LIG 1 -2.836 -4.100 1.151 0.00 0.00 +0.375 C ATOM 23 O LIG 1 -2.408 -5.051 1.785 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.123 -4.106 0.731 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 -4.469 -4.958 1.067 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 8 26 ATOM 26 N LIG 1 -2.736 0.102 -1.215 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -2.106 0.395 -1.954 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.084 -0.142 -1.745 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -5.139 -0.130 -0.641 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -4.097 -1.314 -2.697 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -4.773 -2.633 -2.404 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -5.362 -1.706 -3.429 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 -0.036 1.716 -0.429 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -0.394 2.669 0.688 0.00 0.00 -0.028 A ATOM 35 C LIG 1 0.560 3.571 1.184 0.00 0.00 +0.007 A ATOM 36 C LIG 1 0.239 4.444 2.226 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -1.040 4.425 2.777 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -1.435 5.501 4.059 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -2.000 3.541 2.293 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -1.679 2.667 1.252 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 12