REMARK Name = BDB031074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.315 1.573 -0.264 0.00 0.00 +0.133 A ATOM 2 C LIG 1 -3.556 0.342 0.087 0.00 0.00 +0.043 A ATOM 3 C LIG 1 -2.276 0.503 0.495 0.00 0.00 +0.105 A ATOM 4 N LIG 1 -1.698 1.769 0.566 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -2.374 2.924 0.199 0.00 0.00 +0.142 A ATOM 6 N LIG 1 -1.610 3.990 0.287 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 -0.399 3.522 0.723 0.00 0.00 +0.141 A ATOM 8 C LIG 1 -0.428 2.159 0.956 0.00 0.00 +0.091 A ATOM 9 C LIG 1 -3.728 2.791 -0.209 0.00 0.00 +0.093 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.623 1.288 1.447 0.00 0.00 +0.091 A ATOM 11 N LIG 1 1.788 1.395 0.770 0.00 0.00 -0.231 NA ATOM 12 C LIG 1 2.817 0.625 1.165 0.00 0.00 +0.120 A ATOM 13 C LIG 1 2.723 -0.244 2.245 0.00 0.00 +0.043 A ATOM 14 C LIG 1 1.521 -0.335 2.941 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.447 0.447 2.538 0.00 0.00 +0.030 A BRANCH 12 16 ATOM 16 N LIG 1 4.001 0.774 0.442 0.00 0.00 -0.324 N ATOM 17 H LIG 1 3.788 1.507 -0.243 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 4.452 -0.439 -0.268 0.00 0.00 +0.098 C ATOM 19 C LIG 1 5.908 -0.227 -0.706 0.00 0.00 +0.128 C ATOM 20 C LIG 1 5.876 -0.176 -2.229 0.00 0.00 +0.095 C ATOM 21 N LIG 1 4.494 0.177 -2.551 0.00 0.00 -0.314 NA ATOM 22 H LIG 1 4.262 -0.071 -3.513 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 3.697 -0.609 -1.601 0.00 0.00 +0.103 C BRANCH 19 24 ATOM 24 C LIG 1 6.787 -1.350 -0.229 0.00 0.00 +0.396 C ATOM 25 F LIG 1 6.825 -1.411 1.120 0.00 0.00 -0.170 F ATOM 26 F LIG 1 8.056 -1.195 -0.665 0.00 0.00 -0.170 F ATOM 27 F LIG 1 6.346 -2.549 -0.675 0.00 0.00 -0.170 F ENDBRANCH 19 24 ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 8 10 BRANCH 2 28 ATOM 28 C LIG 1 -4.132 -0.972 -0.005 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -3.916 -2.024 0.860 0.00 0.00 +0.122 A ATOM 30 N LIG 1 -4.656 -3.076 0.384 0.00 0.00 -0.211 N ATOM 31 N LIG 1 -5.329 -2.776 -0.754 0.00 0.00 -0.174 NA ATOM 32 C LIG 1 -5.012 -1.497 -0.978 0.00 0.00 +0.143 A BRANCH 30 33 ATOM 33 C LIG 1 -4.744 -4.403 0.982 0.00 0.00 +0.464 C ATOM 34 F LIG 1 -3.527 -5.015 0.990 0.00 0.00 -0.183 F ATOM 35 F LIG 1 -5.144 -4.329 2.281 0.00 0.00 -0.183 F ENDBRANCH 30 33 ENDBRANCH 2 28 BRANCH 1 37 ATOM 36 C LIG 1 -6.450 2.458 -0.937 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -5.629 1.341 -0.616 0.00 0.00 -0.494 OA ENDBRANCH 1 37 TORSDOF 7