REMARK Name = BDB004197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 0.749 -0.433 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.940 1.439 0.738 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.458 1.437 0.538 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.939 0.062 0.306 0.00 0.00 -0.330 N ATOM 5 C LIG 1 -2.302 -0.615 -0.831 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -0.789 -0.665 -0.618 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.336 -0.058 0.422 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -5.177 -0.401 -0.644 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -6.563 -0.524 -0.472 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -7.156 -0.316 0.780 0.00 0.00 -0.039 A ATOM 11 C LIG 1 -6.324 0.028 1.851 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -4.941 0.150 1.671 0.00 0.00 +0.023 A BRANCH 10 13 ATOM 13 C LIG 1 -8.662 -0.435 0.993 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -9.436 0.861 0.632 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -10.937 0.584 0.797 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -11.434 -0.507 0.019 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.666 -1.640 0.025 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -11.299 -2.786 -0.463 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -10.614 -3.993 -0.498 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.303 -4.076 -0.049 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.669 -2.927 0.431 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.331 -1.684 0.443 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -9.082 1.536 -0.693 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.180 2.615 -0.682 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.821 3.272 -1.862 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.357 2.860 -3.077 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.243 1.787 -3.111 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.600 1.128 -1.931 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -11.270 -5.087 -0.980 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -10.642 -5.825 -1.034 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 1.316 0.768 -0.282 0.00 0.00 +0.088 C BRANCH 31 42 ATOM 32 N LIG 1 10.609 0.631 0.317 0.00 0.00 -0.282 N ATOM 33 C LIG 1 10.079 -0.049 -0.766 0.00 0.00 +0.248 C ATOM 34 O LIG 1 10.658 -0.488 -1.738 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 8.642 -0.195 -0.514 0.00 0.00 +0.045 A ATOM 36 C LIG 1 8.367 0.330 0.746 0.00 0.00 -0.016 A ATOM 37 C LIG 1 7.076 0.307 1.248 0.00 0.00 +0.032 A ATOM 38 C LIG 1 6.047 -0.250 0.465 0.00 0.00 +0.073 A ATOM 39 N LIG 1 4.732 -0.316 0.999 0.00 0.00 -0.318 N ATOM 40 C LIG 1 3.893 -1.272 0.227 0.00 0.00 +0.125 C ATOM 41 C LIG 1 2.405 -1.232 0.680 0.00 0.00 +0.110 C ATOM 42 N LIG 1 1.780 0.085 0.926 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 2.696 0.902 1.747 0.00 0.00 +0.103 C ATOM 44 C LIG 1 4.087 -1.036 -1.273 0.00 0.00 +0.252 C ATOM 45 O LIG 1 5.434 -1.333 -1.668 0.00 0.00 -0.488 OA ATOM 46 C LIG 1 4.132 1.022 1.194 0.00 0.00 +0.121 C ATOM 47 C LIG 1 6.366 -0.772 -0.824 0.00 0.00 +0.142 A ATOM 48 C LIG 1 7.672 -0.756 -1.318 0.00 0.00 +0.061 A ATOM 49 C LIG 1 9.627 0.816 1.378 0.00 0.00 +0.144 C BRANCH 32 56 ATOM 50 O LIG 1 14.982 -0.846 -1.849 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 14.082 -0.340 -1.182 0.00 0.00 +0.219 C ATOM 52 N LIG 1 13.685 -0.914 -0.003 0.00 0.00 -0.255 N ATOM 53 H LIG 1 14.125 -1.795 0.221 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 12.718 -0.491 0.871 0.00 0.00 +0.240 C ATOM 55 O LIG 1 12.398 -1.186 1.837 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 12.031 0.841 0.567 0.00 0.00 +0.163 C ATOM 57 C LIG 1 12.768 1.689 -0.469 0.00 0.00 +0.041 C ATOM 58 C LIG 1 13.360 0.905 -1.626 0.00 0.00 +0.098 C ENDBRANCH 32 56 ENDBRANCH 31 42 ENDBRANCH 1 31 TORSDOF 7