REMARK Name = BDB041199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.187 -0.618 1.053 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.144 0.054 1.740 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.111 -0.827 2.495 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.581 -0.775 1.204 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.344 -0.951 0.108 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.664 -1.147 0.299 0.00 0.00 +0.164 A ATOM 7 N LIG 1 -4.265 -1.233 1.500 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.469 -1.058 2.571 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.477 -1.383 -0.898 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -5.513 -0.503 -1.305 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -6.258 -0.829 -2.457 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -5.993 -1.985 -3.194 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -4.972 -2.840 -2.803 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.220 -2.539 -1.668 0.00 0.00 +0.013 A BRANCH 10 15 ATOM 15 N LIG 1 -5.749 0.701 -0.599 0.00 0.00 -0.335 N ATOM 16 C LIG 1 -7.153 1.036 -0.372 0.00 0.00 +0.129 C ATOM 17 C LIG 1 -4.933 1.797 -1.125 0.00 0.00 +0.129 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.786 -0.844 4.847 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.259 -0.620 3.545 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.250 -0.314 -0.299 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.736 -0.032 -0.287 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.648 -1.058 -0.019 0.00 0.00 +0.007 A ATOM 23 C LIG 1 4.023 -0.800 0.000 0.00 0.00 +0.028 A ATOM 24 C LIG 1 4.521 0.490 -0.256 0.00 0.00 +0.066 A ATOM 25 C LIG 1 3.605 1.518 -0.501 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.227 1.258 -0.518 0.00 0.00 +0.007 A BRANCH 24 27 ATOM 27 N LIG 1 5.938 0.698 -0.226 0.00 0.00 -0.236 N ATOM 28 C LIG 1 6.718 1.779 -0.633 0.00 0.00 +0.042 A ATOM 29 C LIG 1 6.253 2.989 -1.355 0.00 0.00 +0.066 C ATOM 30 C LIG 1 8.017 1.477 -0.275 0.00 0.00 +0.057 A ATOM 31 C LIG 1 7.981 0.182 0.280 0.00 0.00 +0.166 A ATOM 32 N LIG 1 6.728 -0.297 0.272 0.00 0.00 -0.162 NA BRANCH 31 33 ATOM 33 C LIG 1 9.151 -0.607 0.801 0.00 0.00 +0.436 C ATOM 34 F LIG 1 9.324 -1.784 0.142 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.033 -0.903 2.123 0.00 0.00 -0.164 F ATOM 36 F LIG 1 10.321 0.080 0.668 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8