REMARK Name = BDB043124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.149 -0.370 -1.873 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.741 0.818 -1.211 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -2.756 0.715 -0.186 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 -2.335 2.123 -1.530 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -2.563 3.183 -0.618 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.183 4.501 -0.927 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.642 4.797 -2.174 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.489 3.784 -3.114 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.844 2.468 -2.798 0.00 0.00 +0.023 A BRANCH 5 10 ATOM 10 C LIG 1 -3.193 2.909 0.706 0.00 0.00 +0.195 C ATOM 11 O LIG 1 -2.894 1.891 1.328 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.204 3.832 1.282 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -4.266 3.970 2.673 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -5.212 4.820 3.249 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.104 5.522 2.439 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.059 5.370 1.052 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -5.114 4.522 0.471 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -3.254 -1.027 -2.739 0.00 0.00 +0.126 C BRANCH 18 19 ATOM 19 N LIG 1 -4.497 -1.201 -2.001 0.00 0.00 -0.313 N ATOM 20 H LIG 1 -4.909 -0.336 -1.673 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -4.785 -2.369 -1.334 0.00 0.00 +0.216 C ATOM 22 O LIG 1 -4.129 -3.394 -1.484 0.00 0.00 -0.276 OA BRANCH 21 23 ATOM 23 C LIG 1 -5.998 -2.278 -0.405 0.00 0.00 +0.073 C ATOM 24 C LIG 1 -5.762 -1.272 0.721 0.00 0.00 +0.017 C BRANCH 23 25 ATOM 25 C LIG 1 -6.419 -3.674 0.107 0.00 0.00 +0.027 C BRANCH 25 26 ATOM 26 C LIG 1 -5.476 -4.327 1.144 0.00 0.00 +0.095 C ATOM 27 C LIG 1 -5.951 -4.125 2.582 0.00 0.00 +0.019 C BRANCH 26 28 ATOM 28 C LIG 1 -5.326 -5.816 0.912 0.00 0.00 +0.308 C ATOM 29 O LIG 1 -4.307 -6.468 1.073 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 O LIG 1 -6.476 -6.439 0.586 0.00 0.00 -0.480 OA ATOM 31 H LIG 1 -6.205 -7.376 0.494 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -1.598 -1.365 -0.822 0.00 0.00 +0.059 C BRANCH 32 36 ATOM 33 C LIG 1 2.243 -0.124 0.749 0.00 0.00 +0.121 A ATOM 34 C LIG 1 2.169 -0.838 -0.446 0.00 0.00 +0.046 A ATOM 35 C LIG 1 0.926 -1.242 -0.949 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -0.258 -0.940 -0.262 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -0.175 -0.227 0.938 0.00 0.00 +0.007 A ATOM 38 C LIG 1 1.066 0.176 1.436 0.00 0.00 +0.046 A BRANCH 33 39 ATOM 39 O LIG 1 3.386 0.331 1.347 0.00 0.00 -0.492 OA BRANCH 39 40 ATOM 40 C LIG 1 4.617 0.096 0.659 0.00 0.00 +0.235 C BRANCH 40 41 ATOM 41 C LIG 1 5.742 0.715 1.484 0.00 0.00 +0.100 C BRANCH 41 44 ATOM 42 C LIG 1 7.567 3.073 -0.067 0.00 0.00 +0.088 C ATOM 43 C LIG 1 7.772 1.633 0.166 0.00 0.00 +0.126 A ATOM 44 C LIG 1 7.052 0.640 0.793 0.00 0.00 +0.086 A ATOM 45 N LIG 1 7.738 -0.550 0.702 0.00 0.00 -0.214 NA ATOM 46 C LIG 1 8.839 -0.244 0.041 0.00 0.00 +0.228 A ATOM 47 O LIG 1 8.920 1.076 -0.320 0.00 0.00 -0.440 OA BRANCH 46 48 ATOM 48 C LIG 1 9.955 -1.105 -0.345 0.00 0.00 +0.037 A ATOM 49 C LIG 1 9.942 -2.461 0.018 0.00 0.00 +0.013 A ATOM 50 C LIG 1 10.996 -3.308 -0.335 0.00 0.00 +0.001 A ATOM 51 C LIG 1 12.077 -2.810 -1.058 0.00 0.00 +0.000 A ATOM 52 C LIG 1 12.106 -1.467 -1.428 0.00 0.00 +0.001 A ATOM 53 C LIG 1 11.052 -0.620 -1.074 0.00 0.00 +0.013 A ENDBRANCH 46 48 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 18