REMARK Name = BDB019491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.017 -1.492 1.903 0.00 0.00 -0.222 N ATOM 2 C LIG 1 0.936 -0.350 1.130 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -0.309 -0.404 0.473 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -0.648 0.685 -0.367 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.252 1.745 -0.573 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.488 1.786 0.072 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -0.925 -1.659 0.826 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -2.218 -2.220 0.349 0.00 0.00 +0.046 C ATOM 9 C LIG 1 1.823 0.731 0.941 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -0.068 -2.299 1.698 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.419 2.907 -0.138 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.760 3.361 -1.412 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.612 4.383 -1.671 0.00 0.00 -0.254 NA ATOM 14 C LIG 1 4.175 5.011 -0.612 0.00 0.00 +0.074 A ATOM 15 C LIG 1 3.902 4.639 0.699 0.00 0.00 +0.029 A ATOM 16 C LIG 1 3.019 3.582 0.932 0.00 0.00 +0.012 A BRANCH 14 17 ATOM 17 C LIG 1 5.087 6.100 -0.917 0.00 0.00 +0.037 A ATOM 18 C LIG 1 5.404 6.525 -2.192 0.00 0.00 +0.115 A ATOM 19 N LIG 1 6.282 7.557 -2.053 0.00 0.00 -0.284 N ATOM 20 H LIG 1 6.724 8.107 -2.782 0.00 0.00 +0.188 HD ATOM 21 N LIG 1 6.574 7.840 -0.772 0.00 0.00 -0.182 NA ATOM 22 C LIG 1 5.846 6.955 -0.085 0.00 0.00 +0.144 A ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 23 ATOM 23 C LIG 1 -1.942 0.777 -1.069 0.00 0.00 +0.245 C ATOM 24 N LIG 1 -3.047 0.806 -0.257 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -2.931 0.814 0.752 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.965 0.890 -2.288 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -4.382 1.058 -0.758 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 -5.279 -0.079 -0.369 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.564 -0.179 1.102 0.00 0.00 +0.254 A ATOM 30 O LIG 1 -5.065 0.595 1.915 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 -6.394 -1.194 1.501 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -6.571 -1.243 2.497 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -6.959 -2.114 0.653 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -7.830 -3.165 1.269 0.00 0.00 +0.063 C ATOM 35 C LIG 1 -6.704 -2.032 -0.661 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -5.850 -0.981 -1.201 0.00 0.00 -0.036 A BRANCH 36 37 ATOM 37 C LIG 1 -5.694 -0.985 -2.706 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -4.528 -1.846 -3.166 0.00 0.00 +0.009 C ENDBRANCH 36 37 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 39 ATOM 39 S LIG 1 2.391 -2.042 2.761 0.00 0.00 +0.061 S ATOM 40 O LIG 1 1.857 -2.941 3.769 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 3.141 -0.861 3.141 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 3.436 -3.015 1.626 0.00 0.00 +0.112 C ATOM 43 C LIG 1 4.333 -4.000 2.340 0.00 0.00 +0.034 C ATOM 44 C LIG 1 3.125 -4.493 1.579 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 3.879 -2.220 0.436 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 6.106 -2.470 -0.708 0.00 0.00 +0.004 C ATOM 47 C LIG 1 4.846 -2.881 -0.512 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 10