REMARK Name = BDB053714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.426 1.796 0.688 0.00 0.00 -0.035 A ATOM 2 C LIG 1 -1.047 1.474 0.562 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -0.247 0.722 -0.352 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.087 0.828 0.045 0.00 0.00 +0.043 A ATOM 5 N LIG 1 1.137 1.683 1.144 0.00 0.00 -0.297 N ATOM 6 C LIG 1 -0.171 1.976 1.528 0.00 0.00 +0.146 A ATOM 7 N LIG 1 -0.517 2.713 2.610 0.00 0.00 -0.237 NA ATOM 8 C LIG 1 -1.830 2.966 2.713 0.00 0.00 +0.113 A ATOM 9 C LIG 1 -2.794 2.555 1.812 0.00 0.00 +0.024 A ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 -0.679 -0.060 -1.503 0.00 0.00 +0.249 C ATOM 11 N LIG 1 -1.356 -1.246 -1.247 0.00 0.00 -0.295 N ATOM 12 C LIG 1 -1.565 -1.828 0.086 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -1.727 -3.356 0.025 0.00 0.00 +0.100 C ATOM 14 N LIG 1 -2.824 -3.814 -0.845 0.00 0.00 -0.313 NA ATOM 15 H LIG 1 -2.604 -4.753 -1.176 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 -3.039 -2.919 -1.995 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -1.838 -2.037 -2.377 0.00 0.00 +0.123 C ATOM 18 O LIG 1 -0.420 0.322 -2.642 0.00 0.00 -0.270 OA ENDBRANCH 3 10 BRANCH 5 19 ATOM 19 C LIG 1 2.308 2.203 1.776 0.00 0.00 +0.048 A ATOM 20 C LIG 1 3.383 2.660 1.003 0.00 0.00 +0.026 A ATOM 21 C LIG 1 4.524 3.175 1.623 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.592 3.250 3.013 0.00 0.00 +0.000 A ATOM 23 C LIG 1 3.515 2.820 3.786 0.00 0.00 +0.002 A ATOM 24 C LIG 1 2.371 2.305 3.172 0.00 0.00 +0.026 A ENDBRANCH 5 19 BRANCH 1 25 ATOM 25 C LIG 1 -3.510 1.430 -0.304 0.00 0.00 +0.035 C BRANCH 25 27 ATOM 26 C LIG 1 -2.891 3.053 -2.172 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -3.956 2.604 -1.182 0.00 0.00 +0.001 C ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 4 28 ATOM 28 C LIG 1 2.271 0.084 -0.528 0.00 0.00 +0.090 C BRANCH 28 29 ATOM 29 C LIG 1 2.257 -1.404 -0.204 0.00 0.00 -0.036 A ATOM 30 C LIG 1 2.296 -2.403 -1.202 0.00 0.00 -0.012 A ATOM 31 C LIG 1 2.357 -2.076 -2.668 0.00 0.00 +0.047 C ATOM 32 C LIG 1 2.289 -3.749 -0.808 0.00 0.00 +0.127 A ATOM 33 F LIG 1 2.305 -4.719 -1.734 0.00 0.00 -0.205 F ATOM 34 C LIG 1 2.266 -4.123 0.532 0.00 0.00 +0.038 A ATOM 35 C LIG 1 2.255 -3.144 1.517 0.00 0.00 +0.003 A ATOM 36 C LIG 1 2.256 -1.798 1.151 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 6