REMARK Name = BDB013490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.297 1.714 3.776 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.397 0.968 2.827 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.683 0.865 1.452 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.189 0.135 0.617 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.330 -0.509 1.120 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.591 -0.395 2.494 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.741 0.328 3.333 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.914 1.513 0.837 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 -3.196 0.915 1.304 0.00 0.00 -0.171 NA ATOM 10 S LIG 1 -4.569 1.872 0.999 0.00 0.00 +0.063 S ATOM 11 O LIG 1 -4.172 3.257 1.170 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -5.709 1.368 1.733 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -4.831 1.579 -0.728 0.00 0.00 +0.126 A ATOM 14 C LIG 1 -5.132 0.301 -1.223 0.00 0.00 +0.056 A ATOM 15 C LIG 1 -5.271 0.203 -2.628 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -5.150 1.302 -3.483 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.876 2.554 -2.959 0.00 0.00 +0.002 A ATOM 18 N LIG 1 -5.293 -0.887 -0.498 0.00 0.00 -0.330 N ATOM 19 C LIG 1 -6.683 -1.383 -0.563 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -4.679 -1.133 0.827 0.00 0.00 +0.122 C ATOM 21 C LIG 1 -4.714 2.694 -1.585 0.00 0.00 +0.030 A ATOM 22 C LIG 1 -3.277 -0.552 1.015 0.00 0.00 +0.128 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 2.301 -1.320 0.257 0.00 0.00 +0.063 C BRANCH 23 24 ATOM 24 C LIG 1 3.668 -0.616 0.093 0.00 0.00 -0.034 A ATOM 25 C LIG 1 3.853 0.671 -0.490 0.00 0.00 -0.017 A ATOM 26 C LIG 1 2.725 1.554 -0.939 0.00 0.00 +0.046 C ATOM 27 C LIG 1 5.183 1.147 -0.601 0.00 0.00 +0.116 A ATOM 28 N LIG 1 5.651 2.333 -1.111 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 6.973 2.337 -1.015 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 7.338 1.171 -0.453 0.00 0.00 -0.247 N ATOM 31 C LIG 1 8.732 0.902 -0.222 0.00 0.00 +0.175 C ATOM 32 C LIG 1 6.256 0.382 -0.167 0.00 0.00 +0.089 A ATOM 33 C LIG 1 6.108 -0.876 0.408 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.800 -1.352 0.525 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 1.769 -1.885 -1.091 0.00 0.00 +0.106 C ATOM 36 C LIG 1 0.538 -2.792 -0.919 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 37 C LIG 1 2.846 -2.737 -1.748 0.00 0.00 +0.308 C ATOM 38 O LIG 1 3.106 -3.887 -1.422 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 3.517 -2.110 -2.739 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 3.302 -1.163 -2.847 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7