REMARK Name = BDB011877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 0.345 -0.880 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -2.080 -0.951 -0.760 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -3.609 -0.839 -0.846 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.600 -1.683 0.428 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -1.900 -1.439 1.778 0.00 0.00 +0.222 C ATOM 6 O LIG 1 -1.405 -2.099 2.697 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 -0.530 -2.576 0.133 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.610 -2.204 -0.621 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.512 -3.246 -0.936 0.00 0.00 +0.025 A ATOM 10 C LIG 1 1.344 -4.561 -0.489 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.253 -4.888 0.291 0.00 0.00 +0.002 A ATOM 12 N LIG 1 0.949 -0.852 -1.044 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.679 -3.903 0.595 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.059 0.103 -1.547 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.408 0.851 -2.475 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -2.034 2.687 -1.270 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -2.013 1.361 -1.660 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -2.078 1.233 -2.667 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -1.756 3.050 -0.130 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -2.393 3.656 -2.426 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -2.783 5.023 -1.874 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -3.605 3.685 -4.548 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -3.464 3.041 -3.250 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -4.344 3.111 -2.738 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -2.919 -0.356 2.099 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 C LIG 1 -2.828 0.138 3.541 0.00 0.00 +0.168 C BRANCH 26 27 ATOM 27 O LIG 1 -1.781 1.102 3.693 0.00 0.00 -0.382 OA ATOM 28 C LIG 1 -2.189 2.427 3.375 0.00 0.00 +0.194 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 29 ATOM 29 C LIG 1 2.371 -0.515 -1.298 0.00 0.00 +0.153 C BRANCH 29 30 ATOM 30 C LIG 1 3.355 -0.827 -0.165 0.00 0.00 +0.020 A ATOM 31 C LIG 1 3.129 -0.386 1.183 0.00 0.00 -0.009 A ATOM 32 C LIG 1 4.032 -0.774 2.212 0.00 0.00 -0.003 A ATOM 33 C LIG 1 3.763 -0.384 3.553 0.00 0.00 +0.026 A ATOM 34 C LIG 1 2.648 0.389 3.879 0.00 0.00 +0.016 A ATOM 35 C LIG 1 1.794 0.812 2.877 0.00 0.00 +0.002 A ATOM 36 BR LIG 1 4.884 -0.876 5.018 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 5.165 -1.532 1.849 0.00 0.00 +0.013 A ATOM 38 C LIG 1 5.421 -1.896 0.528 0.00 0.00 +0.046 A ATOM 39 C LIG 1 2.040 0.438 1.557 0.00 0.00 +0.009 A ATOM 40 C LIG 1 4.535 -1.539 -0.481 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 4.722 -1.871 -1.798 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 6.048 -2.199 -2.202 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 29 30 ENDBRANCH 12 29 TORSDOF 9