REMARK Name = BDB035554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.131 -1.219 0.465 0.00 0.00 -0.031 A ATOM 2 C LIG 1 2.445 -0.564 -0.570 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.062 -0.551 -0.529 0.00 0.00 +0.044 A ATOM 4 C LIG 1 0.118 0.057 -1.475 0.00 0.00 +0.251 C ATOM 5 N LIG 1 -1.170 -0.203 -0.992 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -1.120 -0.966 0.249 0.00 0.00 +0.151 C ATOM 7 O LIG 1 0.497 0.655 -2.465 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.336 -1.158 0.486 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.997 -1.808 1.509 0.00 0.00 +0.047 A ATOM 10 CL LIG 1 0.129 -2.567 2.782 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 2.396 -1.843 1.498 0.00 0.00 +0.025 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.397 0.185 -1.599 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -3.630 -0.113 -0.983 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -4.885 0.243 -1.535 0.00 0.00 -0.032 A ATOM 15 C LIG 1 -4.847 0.923 -2.766 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -3.646 1.233 -3.398 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -2.432 0.867 -2.816 0.00 0.00 +0.023 A BRANCH 14 18 ATOM 18 C LIG 1 -6.285 -0.082 -0.822 0.00 0.00 +0.057 C ATOM 19 C LIG 1 -7.246 -1.051 -1.633 0.00 0.00 +0.030 C ATOM 20 C LIG 1 -7.582 -1.705 -0.326 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -7.877 -3.167 -0.252 0.00 0.00 +0.169 C ATOM 22 O LIG 1 -9.041 -2.898 0.584 0.00 0.00 -0.379 OA ATOM 23 C LIG 1 -8.917 -1.466 0.315 0.00 0.00 +0.169 C ATOM 24 C LIG 1 -6.344 -1.157 0.335 0.00 0.00 +0.030 C BRANCH 18 25 ATOM 25 C LIG 1 -7.010 1.269 -0.388 0.00 0.00 +0.144 A ATOM 26 N LIG 1 -6.515 2.274 0.398 0.00 0.00 -0.320 N ATOM 27 C LIG 1 -5.222 2.365 1.017 0.00 0.00 +0.151 C ATOM 28 C LIG 1 -7.507 3.201 0.490 0.00 0.00 +0.224 A ATOM 29 N LIG 1 -8.553 2.793 -0.188 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 -8.240 1.577 -0.743 0.00 0.00 -0.134 NA ENDBRANCH 18 25 ENDBRANCH 14 18 ENDBRANCH 5 12 BRANCH 1 31 ATOM 31 C LIG 1 4.647 -1.266 0.460 0.00 0.00 +0.120 C BRANCH 31 33 ATOM 32 C LIG 1 6.666 0.028 -0.016 0.00 0.00 +0.074 C ATOM 33 N LIG 1 5.250 0.075 0.459 0.00 0.00 -0.293 NA ATOM 34 C LIG 1 5.140 0.738 1.777 0.00 0.00 +0.100 C ATOM 35 C LIG 1 6.340 0.466 2.707 0.00 0.00 +0.099 C ATOM 36 N LIG 1 7.614 0.972 2.165 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 8.737 0.164 2.629 0.00 0.00 +0.105 C ATOM 38 C LIG 1 7.576 1.083 0.692 0.00 0.00 +0.103 C BRANCH 32 40 ATOM 39 C LIG 1 8.088 -0.093 -2.148 0.00 0.00 +0.009 C ATOM 40 C LIG 1 6.691 0.157 -1.571 0.00 0.00 +0.001 C ATOM 41 C LIG 1 6.151 1.496 -2.086 0.00 0.00 +0.009 C ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 6