REMARK Name = BDB024953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.759 -0.686 0.647 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.815 0.215 0.122 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.326 1.542 -0.285 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.179 1.448 -1.561 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.245 2.609 -0.516 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.125 2.464 0.491 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.534 1.096 0.307 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.142 0.870 0.334 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.126 1.772 0.504 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.996 1.092 0.408 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.738 -0.261 0.271 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.636 -0.412 0.168 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.467 -1.515 -0.045 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.849 -1.283 -0.064 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.398 -0.008 0.129 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.971 -0.483 0.632 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.678 -1.379 0.283 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.674 -1.383 1.462 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -3.941 -2.205 1.176 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.640 -3.391 0.253 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.105 -2.943 -1.109 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.369 -1.602 -1.066 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.551 -2.679 2.483 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.476 -3.818 2.915 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.189 -1.693 3.154 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.177 -0.827 2.704 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.172 -2.670 1.836 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.219 -1.785 1.247 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.264 1.606 0.476 0.00 0.00 -0.274 N ATOM 30 C LIG 1 -2.336 2.844 1.280 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -3.014 1.814 -0.728 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -4.417 1.849 -0.666 0.00 0.00 +0.043 A ATOM 33 C LIG 1 -5.174 2.022 -1.825 0.00 0.00 +0.043 A ATOM 34 CL LIG 1 -6.892 2.045 -1.722 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -4.554 2.167 -3.063 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -3.163 2.138 -3.142 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -2.400 1.961 -1.985 0.00 0.00 +0.023 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6