REMARK Name = BDB021131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.849 2.452 -0.382 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -0.766 1.851 0.186 0.00 0.00 -0.315 N ATOM 3 H LIG 1 0.121 2.220 -0.164 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.671 3.429 -1.109 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.240 1.964 -0.035 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -5.855 -2.806 2.825 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -5.691 -1.885 1.658 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -6.151 -0.583 1.515 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -6.891 0.153 2.594 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -5.823 -0.041 0.201 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -6.285 1.240 -0.346 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -5.532 2.058 -0.983 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -4.113 1.852 -1.291 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -3.880 0.594 -2.069 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -4.308 -0.664 -1.669 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -3.801 -1.515 -2.647 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -4.055 -2.969 -2.771 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -3.102 -0.820 -3.520 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -3.155 0.493 -3.163 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -5.010 -0.923 -0.487 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -4.815 -2.407 0.295 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -7.726 1.606 -0.186 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -8.737 0.637 -0.255 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -10.076 1.013 -0.119 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -10.406 2.354 0.073 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -12.055 2.811 0.244 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -9.409 3.327 0.123 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -8.069 2.955 -0.013 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -0.669 0.621 0.943 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 -0.709 -0.624 0.059 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 0.309 -0.669 -1.090 0.00 0.00 +0.011 C BRANCH 31 32 ATOM 32 C LIG 1 1.767 -0.818 -0.651 0.00 0.00 +0.096 C BRANCH 32 33 ATOM 33 C LIG 1 2.496 0.493 -0.377 0.00 0.00 +0.217 C ATOM 34 N LIG 1 3.832 0.271 -0.074 0.00 0.00 -0.285 N ATOM 35 H LIG 1 4.141 -0.692 -0.118 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 1.934 1.580 -0.417 0.00 0.00 -0.275 OA BRANCH 34 37 ATOM 37 C LIG 1 4.805 1.233 0.271 0.00 0.00 +0.039 A ATOM 38 C LIG 1 6.113 0.818 0.490 0.00 0.00 +0.003 A ATOM 39 C LIG 1 6.726 -0.543 0.395 0.00 0.00 +0.146 C ATOM 40 N LIG 1 8.112 -0.309 0.772 0.00 0.00 -0.282 N ATOM 41 C LIG 1 8.371 1.030 1.007 0.00 0.00 +0.248 C ATOM 42 O LIG 1 9.442 1.549 1.254 0.00 0.00 -0.270 OA ATOM 43 C LIG 1 7.098 1.742 0.855 0.00 0.00 +0.043 A ATOM 44 C LIG 1 6.848 3.091 1.006 0.00 0.00 +0.013 A ATOM 45 C LIG 1 5.544 3.520 0.782 0.00 0.00 +0.003 A ATOM 46 C LIG 1 4.535 2.602 0.420 0.00 0.00 +0.023 A BRANCH 40 47 ATOM 47 C LIG 1 9.181 -1.293 0.618 0.00 0.00 +0.163 C ATOM 48 C LIG 1 8.783 -2.752 0.900 0.00 0.00 +0.240 C ATOM 49 O LIG 1 7.749 -3.092 1.471 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 9.682 -3.705 0.479 0.00 0.00 -0.255 N ATOM 51 H LIG 1 9.408 -4.662 0.657 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 10.623 -3.554 -0.507 0.00 0.00 +0.219 C ATOM 53 O LIG 1 11.136 -4.531 -1.043 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 11.000 -2.139 -0.868 0.00 0.00 +0.098 C ATOM 55 C LIG 1 9.799 -1.210 -0.780 0.00 0.00 +0.041 C ENDBRANCH 40 47 ENDBRANCH 34 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10