REMARK Name = BDB033336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.335 1.505 -0.636 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.068 0.688 0.554 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.111 -0.482 0.283 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.822 -0.125 -0.875 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.024 -1.066 -1.063 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.868 -0.098 -0.399 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.883 0.950 -0.553 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.020 0.117 -2.163 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.362 0.717 -1.864 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.485 -0.404 0.845 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.588 -1.254 0.893 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.034 -1.597 2.155 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.517 -1.115 3.300 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.505 -0.254 3.140 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.949 0.112 1.975 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.231 -1.827 -0.173 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.659 -0.997 -1.187 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.494 0.118 -1.022 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.805 0.929 -2.121 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.368 0.562 -3.386 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.690 1.320 -4.441 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.617 -0.592 -3.578 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.266 -1.375 -2.478 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.997 0.558 0.286 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -8.063 -0.103 0.923 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -6.429 1.542 0.762 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.390 0.400 2.282 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.493 1.459 2.232 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.728 -0.709 3.284 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -9.050 -1.001 0.268 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -9.733 -0.392 -0.958 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.517 -2.402 -0.015 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.488 2.408 -0.475 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 6.595 1.121 -0.986 0.00 0.00 +0.103 C ATOM 35 C LIG 1 5.441 0.552 -1.836 0.00 0.00 +0.180 C ATOM 36 O LIG 1 4.258 1.363 -1.810 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 3.907 1.781 -0.488 0.00 0.00 +0.132 C ATOM 38 C LIG 1 4.950 2.804 -0.009 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.333 2.584 -0.627 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 6.768 0.359 0.284 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 5.893 0.104 0.741 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 7.745 -1.001 0.219 0.00 0.00 +0.097 S ATOM 43 O LIG 1 7.687 -1.623 1.517 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 7.412 -1.725 -0.983 0.00 0.00 -0.141 OA BRANCH 42 47 ATOM 45 C LIG 1 11.543 -0.798 0.543 0.00 0.00 +0.135 C ATOM 46 C LIG 1 10.356 -1.206 -0.345 0.00 0.00 +0.142 C ATOM 47 N LIG 1 9.238 -0.277 0.005 0.00 0.00 -0.164 NA ATOM 48 C LIG 1 9.720 0.611 1.090 0.00 0.00 +0.113 C ATOM 49 C LIG 1 11.227 0.649 0.884 0.00 0.00 +0.050 C BRANCH 45 51 ATOM 50 C LIG 1 12.166 -2.826 1.628 0.00 0.00 +0.194 C ATOM 51 O LIG 1 11.592 -1.533 1.771 0.00 0.00 -0.378 OA ENDBRANCH 45 51 ENDBRANCH 42 47 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 12