REMARK Name = BDB019356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.712 -1.364 -1.620 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.008 -1.454 -2.292 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.271 -1.417 -1.738 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -4.266 -1.375 -2.466 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.843 -1.485 -3.737 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.332 -1.556 -3.975 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.232 -2.014 -2.628 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.916 0.204 -0.670 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.211 -0.585 -0.107 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.279 0.098 -1.354 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.915 1.073 -1.741 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.448 1.493 -0.301 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.636 1.022 0.669 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.228 1.223 -0.654 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.876 1.392 -0.963 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.906 1.368 0.048 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.313 1.166 1.372 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.668 0.997 1.681 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.536 2.755 2.640 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.885 1.547 1.845 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.049 0.830 0.997 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.922 -0.479 0.300 0.00 0.00 -0.075 S ATOM 23 C LIG 1 9.313 -0.003 1.178 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.184 1.063 1.935 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 0.032 -2.468 -4.999 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.394 -3.325 -4.816 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.392 -1.332 -0.195 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -4.685 -1.981 0.407 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -4.824 -3.437 -0.081 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -5.974 -1.212 0.066 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -4.562 -2.023 1.947 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.290 0.085 0.148 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -3.772 0.742 -0.457 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -2.458 0.572 1.130 0.00 0.00 +0.216 C ATOM 35 O LIG 1 -1.663 -0.146 1.736 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.588 2.078 1.375 0.00 0.00 +0.069 C ATOM 37 C LIG 1 -1.659 2.528 2.501 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -4.030 2.464 1.713 0.00 0.00 +0.017 C ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9