REMARK Name = BDB025571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.394 -0.739 -3.008 0.00 0.00 +0.164 C ATOM 2 N LIG 1 2.043 -0.856 -1.690 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.283 -0.793 -0.513 0.00 0.00 +0.241 C ATOM 4 O LIG 1 0.082 -1.055 -0.519 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 2.910 -2.038 -1.768 0.00 0.00 +0.140 C ATOM 6 C LIG 1 2.396 -2.875 -2.962 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.105 -2.184 -3.400 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -0.932 0.027 -2.621 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -0.837 -0.496 -1.749 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.239 0.247 -3.302 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.345 1.110 -4.172 0.00 0.00 -0.274 OA BRANCH 8 13 ATOM 12 C LIG 1 -2.809 0.861 -3.998 0.00 0.00 +0.033 C ATOM 13 C LIG 1 -2.045 0.962 -2.676 0.00 0.00 +0.100 C BRANCH 13 14 ATOM 14 C LIG 1 -2.954 0.723 -1.481 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -3.041 1.681 -0.461 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.828 1.450 0.671 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -4.543 0.252 0.817 0.00 0.00 -0.016 A ATOM 18 C LIG 1 -4.459 -0.705 -0.204 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -3.672 -0.476 -1.336 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 -5.360 0.002 2.011 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.874 -0.679 3.143 0.00 0.00 +0.049 A ATOM 22 CL LIG 1 -3.249 -1.272 3.226 0.00 0.00 -0.083 Cl ATOM 23 C LIG 1 -5.696 -0.903 4.254 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -7.016 -0.452 4.252 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -7.515 0.223 3.141 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -6.695 0.450 2.033 0.00 0.00 +0.010 A ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 3.348 -2.836 -4.022 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 2.986 -3.351 -4.765 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 2.081 -0.458 0.768 0.00 0.00 +0.200 C BRANCH 29 30 ATOM 30 N LIG 1 2.852 0.760 0.545 0.00 0.00 -0.239 N ATOM 31 N LIG 1 2.253 1.933 0.271 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 3.207 2.834 0.076 0.00 0.00 -0.134 NA ATOM 33 C LIG 1 4.412 2.211 0.231 0.00 0.00 +0.086 A ATOM 34 C LIG 1 4.213 0.888 0.541 0.00 0.00 +0.134 A BRANCH 33 35 ATOM 35 C LIG 1 5.768 2.942 0.060 0.00 0.00 +0.041 C ATOM 36 C LIG 1 6.666 2.526 -1.079 0.00 0.00 +0.010 C ATOM 37 C LIG 1 7.079 2.253 0.341 0.00 0.00 +0.010 C ENDBRANCH 33 35 ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 C LIG 1 1.270 -0.468 2.114 0.00 0.00 -0.007 C ATOM 39 C LIG 1 0.695 -1.880 2.368 0.00 0.00 +0.013 C ATOM 40 C LIG 1 2.216 -0.155 3.297 0.00 0.00 +0.013 C ATOM 41 C LIG 1 0.113 0.549 2.154 0.00 0.00 +0.013 C ENDBRANCH 29 38 ENDBRANCH 3 29 TORSDOF 9