REMARK Name = BDB044707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.055 0.149 0.571 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.911 -0.529 1.402 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.664 -0.651 2.373 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.422 0.590 -0.521 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.384 0.455 1.094 0.00 0.00 +0.141 C BRANCH 5 6 ATOM 6 N LIG 1 -2.272 0.730 -0.072 0.00 0.00 -0.295 NA ATOM 7 H LIG 1 -1.670 1.212 -0.753 0.00 0.00 +0.123 HD BRANCH 6 8 ATOM 8 C LIG 1 -2.904 -0.408 -0.811 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 C LIG 1 -4.239 -0.817 -0.122 0.00 0.00 +0.233 C ATOM 10 N LIG 1 -5.346 0.043 -0.245 0.00 0.00 -0.300 N ATOM 11 C LIG 1 -5.208 1.455 -0.605 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -6.497 2.060 -1.149 0.00 0.00 +0.050 C ATOM 13 C LIG 1 -7.672 1.799 -0.210 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -7.805 0.293 0.008 0.00 0.00 +0.050 C ATOM 15 C LIG 1 -6.519 -0.300 0.559 0.00 0.00 +0.110 C ATOM 16 O LIG 1 -4.322 -1.869 0.522 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 O LIG 1 -8.914 2.251 -0.758 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 -9.046 3.666 -0.841 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 -8.863 4.290 0.423 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 -9.090 5.690 0.350 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 -2.005 -1.633 -1.096 0.00 0.00 +0.063 C BRANCH 21 22 ATOM 22 C LIG 1 -2.520 -2.510 -2.220 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -3.315 -3.631 -1.946 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -3.796 -4.428 -2.985 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.488 -4.115 -4.307 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.694 -3.004 -4.591 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.213 -2.204 -3.553 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 -1.947 -0.449 2.203 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -3.135 0.191 2.938 0.00 0.00 +0.002 C BRANCH 29 31 ATOM 30 C LIG 1 -2.945 -1.230 5.053 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -3.833 -0.763 3.911 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 2.321 -0.821 1.077 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 2.461 -1.772 -0.134 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 2.316 -3.276 0.207 0.00 0.00 -0.009 C ATOM 35 C LIG 1 0.992 -3.609 0.918 0.00 0.00 +0.003 C ATOM 36 C LIG 1 0.609 -5.074 0.747 0.00 0.00 +0.000 C ATOM 37 C LIG 1 0.375 -5.422 -0.724 0.00 0.00 +0.000 C ATOM 38 C LIG 1 1.202 -4.569 -1.687 0.00 0.00 +0.000 C ATOM 39 C LIG 1 2.523 -4.136 -1.062 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 3.161 0.483 0.921 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 O LIG 1 2.757 1.420 1.935 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 1.874 1.723 1.659 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 4.670 0.226 1.119 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 5.517 1.518 1.077 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 C LIG 1 5.488 2.141 -0.320 0.00 0.00 +0.217 C ATOM 46 N LIG 1 5.825 3.475 -0.340 0.00 0.00 -0.309 N ATOM 47 H LIG 1 6.222 3.892 0.491 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 5.221 1.503 -1.334 0.00 0.00 -0.275 OA BRANCH 46 49 ATOM 49 C LIG 1 6.098 4.162 -1.585 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 7.575 4.114 -1.906 0.00 0.00 +0.058 A ATOM 51 N LIG 1 8.358 5.085 -1.365 0.00 0.00 -0.258 NA ATOM 52 C LIG 1 9.685 5.018 -1.610 0.00 0.00 +0.111 A ATOM 53 C LIG 1 10.282 4.017 -2.358 0.00 0.00 +0.020 A ATOM 54 C LIG 1 9.470 3.022 -2.890 0.00 0.00 +0.003 A ATOM 55 C LIG 1 8.097 3.065 -2.659 0.00 0.00 +0.025 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 6.994 1.317 1.523 0.00 0.00 -0.005 C ATOM 57 C LIG 1 7.101 1.053 3.028 0.00 0.00 +0.008 C ATOM 58 C LIG 1 7.720 0.211 0.750 0.00 0.00 +0.008 C ENDBRANCH 44 56 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 23