REMARK Name = BDB043976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.129 -1.117 -0.157 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.189 -0.245 -0.567 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.485 -1.096 0.127 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.997 -1.794 0.999 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.327 -0.107 -0.725 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 3.746 -0.349 -0.467 0.00 0.00 -0.302 N ATOM 7 H LIG 1 4.000 -1.296 -0.194 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.705 0.603 -0.702 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.425 1.769 -0.984 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 6.160 0.111 -0.573 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 7.015 1.110 -1.220 0.00 0.00 -0.302 N ATOM 12 H LIG 1 6.982 2.038 -0.822 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 7.230 1.067 -2.585 0.00 0.00 +0.231 C ATOM 14 O LIG 1 6.849 0.137 -3.288 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 7.894 2.317 -3.181 0.00 0.00 +0.203 C BRANCH 15 16 ATOM 16 N LIG 1 8.515 3.163 -2.178 0.00 0.00 -0.273 N ATOM 17 H LIG 1 7.999 3.903 -1.729 0.00 0.00 +0.153 HD ATOM 18 C LIG 1 9.792 2.949 -1.756 0.00 0.00 +0.401 C ATOM 19 O LIG 1 10.556 2.113 -2.207 0.00 0.00 -0.226 OA BRANCH 18 20 ATOM 20 O LIG 1 10.079 3.797 -0.740 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 11.407 3.616 -0.234 0.00 0.00 +0.269 C BRANCH 21 22 ATOM 22 C LIG 1 11.606 4.566 0.923 0.00 0.00 -0.010 A ATOM 23 C LIG 1 12.286 5.776 0.746 0.00 0.00 +0.007 A ATOM 24 C LIG 1 12.484 6.643 1.823 0.00 0.00 +0.000 A ATOM 25 C LIG 1 11.998 6.307 3.087 0.00 0.00 +0.000 A ATOM 26 C LIG 1 11.307 5.109 3.271 0.00 0.00 +0.000 A ATOM 27 C LIG 1 11.107 4.243 2.193 0.00 0.00 +0.007 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 28 ATOM 28 C LIG 1 6.567 -0.051 0.897 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 6.065 -1.319 1.539 0.00 0.00 -0.045 A ATOM 30 C LIG 1 5.106 -1.272 2.559 0.00 0.00 +0.004 A ATOM 31 C LIG 1 4.619 -2.450 3.126 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.085 -3.687 2.682 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.050 -3.743 1.678 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.542 -2.565 1.112 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 10 28 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 35 ATOM 35 C LIG 1 2.013 -0.162 -2.236 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 C LIG 1 2.365 -1.458 -2.893 0.00 0.00 +0.038 A ATOM 37 N LIG 1 1.523 -2.541 -2.931 0.00 0.00 -0.348 N ATOM 38 H LIG 1 0.602 -2.601 -2.519 0.00 0.00 +0.166 HD ATOM 39 C LIG 1 2.161 -3.537 -3.610 0.00 0.00 +0.196 A ATOM 40 N LIG 1 3.353 -3.161 -4.011 0.00 0.00 -0.244 NA ATOM 41 C LIG 1 3.492 -1.872 -3.571 0.00 0.00 +0.133 A ENDBRANCH 35 36 ENDBRANCH 5 35 ENDBRANCH 3 5 BRANCH 1 42 ATOM 42 C LIG 1 -0.881 -1.637 0.785 0.00 0.00 +0.160 C BRANCH 42 43 ATOM 43 P LIG 1 -1.309 -0.247 1.889 0.00 0.00 +0.222 P ATOM 44 O LIG 1 -0.227 0.221 2.810 0.00 0.00 -0.289 OA BRANCH 43 45 ATOM 45 O LIG 1 -1.665 0.902 0.806 0.00 0.00 -0.342 OA ATOM 46 H LIG 1 -2.124 1.686 1.199 0.00 0.00 +0.218 HD ENDBRANCH 43 45 BRANCH 43 47 ATOM 47 C LIG 1 -2.856 -0.606 2.721 0.00 0.00 +0.112 C BRANCH 47 48 ATOM 48 C LIG 1 -4.078 -0.854 1.828 0.00 0.00 +0.087 C BRANCH 48 51 ATOM 49 N LIG 1 -5.151 0.183 -0.085 0.00 0.00 -0.303 N ATOM 50 H LIG 1 -5.414 -0.769 -0.321 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 -4.461 0.421 1.080 0.00 0.00 +0.217 C ATOM 52 O LIG 1 -4.148 1.542 1.475 0.00 0.00 -0.275 OA BRANCH 49 53 ATOM 53 C LIG 1 -5.569 1.268 -0.991 0.00 0.00 +0.162 C BRANCH 53 54 ATOM 54 C LIG 1 -6.992 1.708 -0.570 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -7.822 0.680 -0.177 0.00 0.00 -0.302 N ATOM 56 H LIG 1 -7.402 -0.204 0.104 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 -7.409 2.851 -0.729 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C LIG 1 -9.192 0.914 0.286 0.00 0.00 +0.164 C BRANCH 58 59 ATOM 59 C LIG 1 -9.556 -0.328 1.122 0.00 0.00 +0.231 C ATOM 60 O LIG 1 -8.891 -1.366 1.101 0.00 0.00 -0.274 OA ATOM 61 N LIG 1 -10.681 -0.251 1.889 0.00 0.00 -0.328 N ATOM 62 H LIG 1 -11.162 0.624 2.072 0.00 0.00 +0.145 HD ATOM 63 H LIG 1 -10.900 -1.031 2.493 0.00 0.00 +0.145 HD ENDBRANCH 58 59 BRANCH 58 64 ATOM 64 C LIG 1 -10.157 1.089 -0.900 0.00 0.00 +0.086 C BRANCH 64 65 ATOM 65 C LIG 1 -11.477 1.654 -0.499 0.00 0.00 +0.038 A ATOM 66 N LIG 1 -12.657 0.953 -0.562 0.00 0.00 -0.348 N ATOM 67 H LIG 1 -12.787 0.011 -0.902 0.00 0.00 +0.166 HD ATOM 68 C LIG 1 -13.644 1.772 -0.096 0.00 0.00 +0.196 A ATOM 69 N LIG 1 -13.175 2.950 0.244 0.00 0.00 -0.244 NA ATOM 70 C LIG 1 -11.835 2.898 -0.028 0.00 0.00 +0.133 A ENDBRANCH 64 65 ENDBRANCH 58 64 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 71 ATOM 71 C LIG 1 -5.525 0.790 -2.467 0.00 0.00 +0.015 C ATOM 72 C LIG 1 -6.242 1.775 -3.411 0.00 0.00 +0.010 C BRANCH 71 74 ATOM 73 C LIG 1 -3.338 -0.601 -2.454 0.00 0.00 +0.004 C ATOM 74 C LIG 1 -4.084 0.603 -3.002 0.00 0.00 +0.002 C ENDBRANCH 71 74 ENDBRANCH 53 71 ENDBRANCH 49 53 ENDBRANCH 48 51 BRANCH 48 75 ATOM 75 C LIG 1 -5.318 -1.424 2.572 0.00 0.00 -0.005 C ATOM 76 C LIG 1 -5.483 -0.900 4.003 0.00 0.00 +0.008 C ATOM 77 C LIG 1 -5.266 -2.955 2.582 0.00 0.00 +0.008 C ENDBRANCH 48 75 ENDBRANCH 47 48 ENDBRANCH 43 47 ENDBRANCH 42 43 BRANCH 42 78 ATOM 78 C LIG 1 -0.635 -2.962 1.520 0.00 0.00 +0.035 C BRANCH 78 79 ATOM 79 C LIG 1 -0.709 -4.207 0.611 0.00 0.00 -0.015 C ATOM 80 C LIG 1 -1.325 -5.385 1.376 0.00 0.00 +0.007 C ATOM 81 C LIG 1 0.656 -4.627 0.079 0.00 0.00 +0.007 C ENDBRANCH 78 79 ENDBRANCH 42 78 ENDBRANCH 1 42 TORSDOF 30