REMARK Name = BDB057276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.618 -1.214 1.315 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.218 -0.743 1.761 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.772 -1.688 1.952 0.00 0.00 -0.288 N ATOM 4 C LIG 1 1.998 -1.311 2.684 0.00 0.00 +0.162 C ATOM 5 C LIG 1 2.537 -2.639 3.231 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.965 -3.683 2.279 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.585 -3.131 1.969 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.011 0.458 1.938 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 3.069 -0.617 1.822 0.00 0.00 +0.234 C ATOM 10 N LIG 1 2.947 -0.840 0.465 0.00 0.00 -0.310 N ATOM 11 H LIG 1 2.009 -1.080 0.171 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 4.023 -0.025 2.320 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 3.789 -0.123 -0.481 0.00 0.00 +0.082 C ATOM 14 C LIG 1 3.289 1.320 -0.727 0.00 0.00 +0.058 C ATOM 15 C LIG 1 3.596 1.520 -2.177 0.00 0.00 -0.042 A ATOM 16 C LIG 1 3.917 0.315 -2.807 0.00 0.00 -0.042 A ATOM 17 C LIG 1 4.192 0.269 -4.164 0.00 0.00 +0.004 A ATOM 18 C LIG 1 4.142 1.459 -4.892 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.811 2.668 -4.261 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.532 2.703 -2.894 0.00 0.00 +0.004 A ATOM 21 C LIG 1 3.849 -0.832 -1.852 0.00 0.00 +0.058 C ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 23 ATOM 22 C LIG 1 -3.897 -0.490 1.999 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -2.572 -0.207 1.778 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -2.208 0.736 1.883 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -4.361 -1.608 1.777 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -4.761 0.714 2.460 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -4.157 1.456 3.651 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -6.382 -0.425 3.934 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -6.166 0.290 2.681 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -6.406 -0.349 1.918 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 1 31 ATOM 31 C LIG 1 -1.715 -1.500 -0.196 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 -1.432 -0.334 -1.122 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -0.253 -0.302 -1.883 0.00 0.00 +0.005 A ATOM 34 C LIG 1 0.004 0.762 -2.751 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -0.914 1.807 -2.850 0.00 0.00 +0.117 A ATOM 36 C LIG 1 -2.103 1.782 -2.120 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -2.360 0.709 -1.266 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 S LIG 1 -0.602 3.148 -3.963 0.00 0.00 +0.110 S ATOM 39 O LIG 1 -1.873 3.596 -4.491 0.00 0.00 -0.142 OA ATOM 40 O LIG 1 0.320 4.056 -3.320 0.00 0.00 -0.142 OA BRANCH 38 41 ATOM 41 O LIG 1 0.146 2.477 -5.226 0.00 0.00 -0.250 OA ATOM 42 H LIG 1 -0.387 2.685 -6.022 0.00 0.00 +0.245 HD ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10