REMARK Name = BDB023503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.860 0.276 -0.013 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -1.680 -0.360 1.298 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.502 -1.068 1.393 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.129 -1.798 2.292 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.273 -0.774 0.189 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.569 -1.163 -0.111 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.144 -0.707 -1.307 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.373 0.148 -2.139 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.065 0.528 -1.811 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.491 0.047 -0.635 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.257 1.750 0.166 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.299 2.740 0.461 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.674 4.074 0.650 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.015 4.436 0.569 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.476 6.076 0.805 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.986 3.474 0.310 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.610 2.142 0.118 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.022 -0.294 -2.075 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.852 -0.506 -0.684 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.579 -1.062 -1.715 0.00 0.00 +0.101 C ATOM 21 C LIG 1 4.130 -2.336 -1.056 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.563 -1.360 -3.129 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 2.812 -1.961 -3.278 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 4.545 0.151 -1.518 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 4.690 0.627 -0.130 0.00 0.00 -0.299 NA ATOM 26 C LIG 1 5.821 -0.043 0.571 0.00 0.00 +0.086 C ATOM 27 C LIG 1 6.197 1.337 1.141 0.00 0.00 +0.031 C ATOM 28 C LIG 1 5.490 1.885 -0.110 0.00 0.00 +0.086 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 29 ATOM 29 C LIG 1 -2.727 -0.447 2.304 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 C LIG 1 -3.848 -1.404 1.960 0.00 0.00 +0.059 A ATOM 31 N LIG 1 -5.081 -0.872 1.743 0.00 0.00 -0.257 NA ATOM 32 C LIG 1 -6.077 -1.734 1.419 0.00 0.00 +0.131 A ATOM 33 C LIG 1 -5.907 -3.104 1.305 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 -7.223 -4.124 0.886 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -4.646 -3.635 1.538 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -3.600 -2.776 1.872 0.00 0.00 +0.026 A ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8