REMARK Name = BDB030721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.591 0.318 -0.618 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.947 1.678 -0.434 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.934 2.641 -0.457 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.597 2.277 -0.652 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.251 0.931 -0.824 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.256 -0.050 -0.807 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.309 1.992 -0.241 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.957 2.658 -1.392 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.981 4.199 -1.279 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.456 4.736 0.014 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.897 4.556 0.174 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.704 4.097 1.114 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.651 2.553 1.083 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.103 0.547 -1.009 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.473 -0.753 -1.139 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.791 -0.809 -1.262 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.276 0.472 -1.231 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.220 1.344 -1.079 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.689 0.801 -1.335 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.504 -0.309 -1.385 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.038 -1.204 -1.499 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.096 1.957 -1.377 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.931 -0.210 -1.603 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.688 -1.401 -1.019 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.681 -1.445 0.516 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.316 -0.285 1.151 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.094 -0.265 2.610 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.294 -0.778 3.420 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.495 -0.029 3.195 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.528 0.603 1.907 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.760 -0.193 0.842 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.639 -1.960 -0.750 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.666 -0.597 -0.591 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.556 -0.123 -0.451 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.651 -2.665 -0.918 0.00 0.00 -0.270 OA BRANCH 32 40 ATOM 36 C LIG 1 -8.670 -4.828 -0.131 0.00 0.00 +0.046 C ATOM 37 C LIG 1 -7.366 -4.096 -0.286 0.00 0.00 -0.019 A ATOM 38 C LIG 1 -6.164 -4.536 0.292 0.00 0.00 +0.130 A ATOM 39 C LIG 1 -4.968 -3.824 0.131 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -4.952 -2.647 -0.633 0.00 0.00 +0.057 A ATOM 41 C LIG 1 -6.132 -2.210 -1.247 0.00 0.00 +0.053 A ATOM 42 CL LIG 1 -6.207 -0.826 -2.276 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -7.324 -2.931 -1.071 0.00 0.00 +0.026 A BRANCH 38 44 ATOM 44 N LIG 1 -6.121 -5.745 1.107 0.00 0.00 +0.057 N ATOM 45 O LIG 1 -6.556 -6.787 0.603 0.00 0.00 -0.126 OA ATOM 46 O LIG 1 -5.650 -5.634 2.247 0.00 0.00 -0.126 OA ENDBRANCH 38 44 ENDBRANCH 32 40 ENDBRANCH 1 33 TORSDOF 10