REMARK Name = BDB059039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.767 -0.135 0.161 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.039 0.111 0.724 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -2.153 1.254 1.545 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.058 2.073 1.861 0.00 0.00 +0.143 A ATOM 5 C LIG 1 0.221 1.758 1.371 0.00 0.00 +0.078 A ATOM 6 C LIG 1 0.340 0.648 0.532 0.00 0.00 +0.052 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.114 -1.446 -1.956 0.00 0.00 +0.241 C ATOM 8 N LIG 1 -0.473 -1.134 -0.792 0.00 0.00 -0.280 N ATOM 9 H LIG 1 0.466 -1.516 -0.776 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -0.756 -2.417 -2.622 0.00 0.00 -0.271 OA BRANCH 7 12 ATOM 11 C LIG 1 -2.063 0.720 -2.681 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -2.211 -0.595 -2.471 0.00 0.00 +0.060 C ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 2 13 ATOM 13 N LIG 1 -3.139 -0.745 0.647 0.00 0.00 -0.330 N ATOM 14 C LIG 1 -2.947 -2.192 0.612 0.00 0.00 +0.129 C BRANCH 13 15 ATOM 15 C LIG 1 -4.420 -0.230 0.138 0.00 0.00 +0.120 C BRANCH 15 16 ATOM 16 C LIG 1 -5.503 0.041 1.215 0.00 0.00 +0.102 C BRANCH 16 17 ATOM 17 N LIG 1 -5.925 -1.132 2.012 0.00 0.00 -0.307 NA ATOM 18 C LIG 1 -7.348 -1.046 2.351 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -5.143 -1.228 3.251 0.00 0.00 +0.104 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 4 20 ATOM 20 O LIG 1 -1.114 3.186 2.670 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 -2.400 3.592 3.127 0.00 0.00 +0.277 C ENDBRANCH 4 20 BRANCH 5 22 ATOM 22 N LIG 1 1.312 2.565 1.740 0.00 0.00 -0.281 N ATOM 23 H LIG 1 1.071 3.374 2.298 0.00 0.00 +0.155 HD BRANCH 22 24 ATOM 24 C LIG 1 2.677 2.500 1.493 0.00 0.00 +0.221 A ATOM 25 N LIG 1 3.206 1.464 0.831 0.00 0.00 -0.198 NA ATOM 26 C LIG 1 4.529 1.436 0.573 0.00 0.00 +0.141 A ATOM 27 C LIG 1 5.357 2.458 1.003 0.00 0.00 +0.072 A ATOM 28 I LIG 1 7.404 2.521 0.682 0.00 0.00 -0.039 I ATOM 29 C LIG 1 4.738 3.476 1.694 0.00 0.00 +0.132 A ATOM 30 N LIG 1 3.413 3.521 1.950 0.00 0.00 -0.222 NA BRANCH 26 31 ATOM 31 N LIG 1 5.056 0.327 -0.141 0.00 0.00 -0.298 N ATOM 32 H LIG 1 5.626 0.687 -0.920 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 4.323 -0.832 -0.499 0.00 0.00 +0.043 A ATOM 34 C LIG 1 4.271 -1.286 -1.831 0.00 0.00 +0.032 A ATOM 35 C LIG 1 3.500 -2.422 -2.142 0.00 0.00 +0.013 A ATOM 36 C LIG 1 2.802 -3.111 -1.151 0.00 0.00 +0.001 A ATOM 37 C LIG 1 2.865 -2.675 0.166 0.00 0.00 +0.002 A ATOM 38 C LIG 1 3.616 -1.544 0.486 0.00 0.00 +0.024 A BRANCH 34 39 ATOM 39 P LIG 1 5.129 -0.434 -3.124 0.00 0.00 +0.112 P ATOM 40 O LIG 1 5.973 0.736 -2.667 0.00 0.00 -0.317 OA ATOM 41 C LIG 1 3.939 0.117 -4.354 0.00 0.00 +0.086 C ATOM 42 C LIG 1 6.153 -1.599 -4.032 0.00 0.00 +0.086 C ENDBRANCH 34 39 ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 12