REMARK Name = BDB013272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.541 3.708 1.733 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.915 3.111 2.955 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.987 2.176 2.967 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.317 1.594 4.222 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.636 1.915 5.400 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.601 2.833 5.370 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.670 1.891 1.737 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.269 2.523 0.553 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.248 3.426 4.161 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -2.220 3.435 0.550 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.726 0.941 1.723 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.963 0.506 2.599 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -5.680 0.746 0.735 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -6.421 -0.387 1.019 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -5.999 -1.065 1.640 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -5.846 1.460 -0.244 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -7.601 -0.831 0.382 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -8.012 -2.148 0.625 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -9.232 -2.612 0.125 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.020 -1.779 -0.669 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -9.618 -0.462 -0.971 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -8.400 -0.008 -0.423 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -10.514 0.431 -1.851 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -11.912 0.565 -1.209 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -10.655 -0.208 -3.249 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -9.970 1.863 -2.056 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -7.227 -2.982 1.392 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -6.305 -3.687 0.551 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -9.718 -3.912 0.494 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -8.966 -4.553 0.763 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -10.849 -3.947 1.762 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -11.008 -2.636 2.347 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -10.494 -5.100 2.563 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -12.332 -4.358 0.870 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 -0.530 4.643 1.673 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 2.490 2.563 1.078 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.436 3.525 1.104 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 3.047 4.802 1.312 0.00 0.00 +0.116 A ATOM 39 C LIG 1 1.735 5.183 1.498 0.00 0.00 +0.066 A ATOM 40 C LIG 1 0.760 4.196 1.465 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.138 2.873 1.243 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 2.822 1.202 0.858 0.00 0.00 -0.299 N ATOM 43 H LIG 1 2.299 0.623 1.506 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 6.325 0.715 -0.438 0.00 0.00 +0.134 A ATOM 45 C LIG 1 6.514 -0.649 -0.145 0.00 0.00 +0.078 A ATOM 46 C LIG 1 5.474 -1.361 0.474 0.00 0.00 +0.018 A ATOM 47 C LIG 1 4.271 -0.734 0.806 0.00 0.00 +0.024 A ATOM 48 C LIG 1 4.075 0.627 0.548 0.00 0.00 +0.036 A ATOM 49 C LIG 1 5.097 1.322 -0.113 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 7.764 -1.429 -0.433 0.00 0.00 +0.248 C ATOM 51 N LIG 1 8.730 -0.828 -1.209 0.00 0.00 -0.310 N ATOM 52 H LIG 1 8.612 0.165 -1.387 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 7.901 -2.563 0.022 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 10.051 -1.411 -1.354 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 10.836 -0.772 -2.513 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 12.215 -1.236 -2.742 0.00 0.00 -0.301 NA ATOM 57 C LIG 1 13.104 -0.949 -1.610 0.00 0.00 +0.084 C ATOM 58 C LIG 1 14.555 -1.283 -1.963 0.00 0.00 +0.015 C ATOM 59 C LIG 1 14.696 -2.732 -2.417 0.00 0.00 +0.002 C ATOM 60 C LIG 1 13.698 -3.045 -3.528 0.00 0.00 +0.015 C ATOM 61 C LIG 1 12.274 -2.652 -3.126 0.00 0.00 +0.084 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 63 ATOM 62 C LIG 1 7.254 2.811 -1.125 0.00 0.00 +0.277 C ATOM 63 O LIG 1 7.357 1.392 -1.043 0.00 0.00 -0.494 OA ENDBRANCH 44 63 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 15