REMARK Name = BDB000338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.625 -0.714 -1.744 0.00 0.00 -0.265 N ATOM 2 C LIG 1 -2.932 -0.368 -1.097 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -4.147 -0.941 -1.863 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -3.937 -2.320 -2.286 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -3.656 -2.892 -1.489 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -2.840 -2.318 -3.262 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -1.534 -1.733 -2.715 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -0.478 -2.170 -3.178 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 1.990 0.822 -0.017 0.00 0.00 +0.121 A ATOM 10 C LIG 1 0.849 0.652 0.760 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -0.330 0.137 0.205 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -0.406 -0.205 -1.151 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.745 -0.004 -1.926 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.932 0.498 -1.369 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 3.073 1.308 0.659 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 4.351 1.287 0.021 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 4.981 -0.100 0.104 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 6.391 -0.108 -0.473 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 6.933 -1.429 -0.459 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 7.555 -1.775 0.784 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 9.452 -0.442 1.858 0.00 0.00 +0.125 A ATOM 22 C LIG 1 8.983 -1.279 0.829 0.00 0.00 +0.020 A ATOM 23 C LIG 1 9.869 -1.686 -0.185 0.00 0.00 +0.009 A ATOM 24 C LIG 1 11.197 -1.266 -0.184 0.00 0.00 +0.001 A ATOM 25 C LIG 1 11.655 -0.436 0.833 0.00 0.00 +0.004 A ATOM 26 C LIG 1 10.789 -0.025 1.850 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 8.986 0.708 3.898 0.00 0.00 +0.277 C ATOM 28 O LIG 1 8.532 -0.086 2.810 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -3.156 1.170 -0.950 0.00 0.00 +0.098 C BRANCH 29 30 ATOM 30 S LIG 1 -3.553 1.725 0.759 0.00 0.00 -0.123 S BRANCH 30 31 ATOM 31 C LIG 1 -5.102 0.892 1.042 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -6.264 1.264 0.350 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -7.481 0.600 0.575 0.00 0.00 +0.080 A ATOM 34 N LIG 1 -8.685 0.961 -0.095 0.00 0.00 -0.255 N ATOM 35 C LIG 1 -9.867 0.319 0.231 0.00 0.00 +0.258 C ATOM 36 C LIG 1 -9.714 -0.990 0.990 0.00 0.00 +0.325 C ATOM 37 O LIG 1 -8.635 -1.115 1.893 0.00 0.00 -0.481 OA ATOM 38 O LIG 1 -10.962 0.773 -0.107 0.00 0.00 -0.271 OA ATOM 39 C LIG 1 -7.511 -0.425 1.533 0.00 0.00 +0.143 A ATOM 40 C LIG 1 -6.361 -0.777 2.244 0.00 0.00 +0.048 A ATOM 41 C LIG 1 -5.159 -0.120 1.998 0.00 0.00 +0.018 A BRANCH 34 42 ATOM 42 C LIG 1 -8.759 2.092 -1.016 0.00 0.00 +0.234 C BRANCH 42 43 ATOM 43 C LIG 1 -9.103 3.386 -0.295 0.00 0.00 +0.323 C ATOM 44 O LIG 1 -8.362 4.360 -0.272 0.00 0.00 -0.249 OA BRANCH 43 45 ATOM 45 O LIG 1 -10.321 3.383 0.297 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 -10.820 2.540 0.166 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 15