REMARK Name = BDB003455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.200 -0.827 0.491 0.00 0.00 +0.115 A ATOM 2 C LIG 1 -2.056 -1.472 0.022 0.00 0.00 +0.175 A ATOM 3 F LIG 1 -1.584 -1.264 -1.214 0.00 0.00 -0.201 F ATOM 4 C LIG 1 -1.428 -2.339 0.909 0.00 0.00 +0.108 A ATOM 5 C LIG 1 -1.931 -2.553 2.189 0.00 0.00 +0.041 A ATOM 6 C LIG 1 -1.048 -3.489 2.764 0.00 0.00 +0.144 A ATOM 7 N LIG 1 -0.063 -3.847 1.937 0.00 0.00 -0.178 NA ATOM 8 C LIG 1 -3.083 -1.875 2.593 0.00 0.00 +0.123 A ATOM 9 N LIG 1 -0.302 -3.118 0.819 0.00 0.00 -0.256 N ATOM 10 N LIG 1 -3.703 -1.015 1.743 0.00 0.00 -0.251 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -4.853 -0.323 -1.304 0.00 0.00 +0.227 A ATOM 12 C LIG 1 -3.937 0.108 -0.351 0.00 0.00 +0.086 A ATOM 13 C LIG 1 -3.755 1.490 -0.277 0.00 0.00 +0.060 A ATOM 14 N LIG 1 -4.435 2.335 -1.095 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 -5.296 1.796 -1.967 0.00 0.00 +0.225 A ATOM 16 N LIG 1 -5.543 0.495 -2.122 0.00 0.00 -0.201 NA BRANCH 13 17 ATOM 17 C LIG 1 -2.759 2.120 0.683 0.00 0.00 +0.039 C ATOM 18 C LIG 1 -3.055 3.464 1.314 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -3.087 2.225 2.155 0.00 0.00 +0.010 C ENDBRANCH 13 17 BRANCH 11 21 ATOM 20 C LIG 1 -6.046 -2.047 -2.369 0.00 0.00 +0.279 C ATOM 21 O LIG 1 -5.039 -1.691 -1.428 0.00 0.00 -0.479 OA ENDBRANCH 11 21 ENDBRANCH 1 12 BRANCH 9 22 ATOM 22 C LIG 1 0.597 -3.240 -0.323 0.00 0.00 +0.179 C BRANCH 22 23 ATOM 23 C LIG 1 1.646 -2.156 -0.324 0.00 0.00 -0.026 A ATOM 24 C LIG 1 2.663 -2.143 0.640 0.00 0.00 +0.007 A ATOM 25 C LIG 1 3.640 -1.138 0.650 0.00 0.00 +0.028 A ATOM 26 C LIG 1 3.627 -0.126 -0.314 0.00 0.00 +0.066 A ATOM 27 C LIG 1 2.598 -0.134 -1.273 0.00 0.00 +0.028 A ATOM 28 C LIG 1 1.624 -1.138 -1.282 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 N LIG 1 4.598 0.928 -0.357 0.00 0.00 -0.236 N ATOM 30 C LIG 1 5.802 1.102 0.324 0.00 0.00 +0.042 A ATOM 31 C LIG 1 6.464 0.129 1.227 0.00 0.00 +0.066 C ATOM 32 C LIG 1 6.280 2.345 -0.044 0.00 0.00 +0.057 A ATOM 33 C LIG 1 5.365 2.855 -0.987 0.00 0.00 +0.166 A ATOM 34 N LIG 1 4.369 1.980 -1.194 0.00 0.00 -0.162 NA BRANCH 33 35 ATOM 35 C LIG 1 5.452 4.176 -1.703 0.00 0.00 +0.436 C ATOM 36 F LIG 1 6.612 4.831 -1.412 0.00 0.00 -0.164 F ATOM 37 F LIG 1 5.418 4.043 -3.056 0.00 0.00 -0.164 F ATOM 38 F LIG 1 4.442 5.019 -1.359 0.00 0.00 -0.164 F ENDBRANCH 33 35 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 7