REMARK Name = BDB059948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.338 -1.659 1.545 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -2.046 -1.445 2.029 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.937 -2.026 1.405 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.098 -2.817 0.265 0.00 0.00 -0.044 A ATOM 5 C LIG 1 -2.399 -3.037 -0.210 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.509 -2.462 0.422 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -4.306 -1.001 2.246 0.00 0.00 -0.477 OA BRANCH 7 9 ATOM 8 C LIG 1 -6.117 -2.640 2.437 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -5.704 -1.220 2.025 0.00 0.00 +0.181 C ATOM 10 C LIG 1 -6.402 -0.236 2.986 0.00 0.00 +0.065 C BRANCH 9 11 ATOM 11 C LIG 1 -6.224 -0.850 0.615 0.00 0.00 +0.275 C ATOM 12 N LIG 1 -5.488 0.159 -0.030 0.00 0.00 -0.182 N ATOM 13 H LIG 1 -4.656 0.541 0.417 0.00 0.00 +0.177 HD ATOM 14 O LIG 1 -7.215 -1.366 0.117 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 S LIG 1 -5.634 0.576 -1.626 0.00 0.00 +0.074 S ATOM 16 O LIG 1 -4.576 1.536 -1.873 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -5.745 -0.623 -2.426 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 -7.172 1.458 -1.665 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -7.181 2.838 -1.436 0.00 0.00 +0.029 A ATOM 20 C LIG 1 -8.386 3.537 -1.499 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -9.572 2.862 -1.797 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -9.556 1.487 -2.038 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -8.354 0.781 -1.978 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 C LIG 1 0.078 -3.473 -0.428 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 1.259 -2.537 -0.717 0.00 0.00 +0.233 C BRANCH 25 26 ATOM 26 O LIG 1 2.080 -2.447 0.452 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 3.225 -1.708 0.354 0.00 0.00 +0.121 A ATOM 28 C LIG 1 4.046 -1.753 1.481 0.00 0.00 +0.047 A ATOM 29 C LIG 1 5.252 -1.045 1.514 0.00 0.00 +0.027 A ATOM 30 C LIG 1 5.656 -0.279 0.416 0.00 0.00 +0.035 A ATOM 31 C LIG 1 4.825 -0.224 -0.704 0.00 0.00 +0.027 A ATOM 32 C LIG 1 3.617 -0.937 -0.737 0.00 0.00 +0.047 A BRANCH 30 33 ATOM 33 N LIG 1 6.881 0.411 0.527 0.00 0.00 -0.269 N ATOM 34 H LIG 1 7.398 0.255 1.378 0.00 0.00 +0.156 HD ATOM 35 C LIG 1 7.553 1.111 -0.467 0.00 0.00 +0.308 C ATOM 36 N LIG 1 8.670 1.740 0.070 0.00 0.00 -0.269 N ATOM 37 H LIG 1 8.683 1.831 1.073 0.00 0.00 +0.156 HD ATOM 38 O LIG 1 7.211 1.167 -1.640 0.00 0.00 -0.252 OA BRANCH 36 39 ATOM 39 C LIG 1 9.677 2.445 -0.624 0.00 0.00 +0.035 A ATOM 40 C LIG 1 10.614 3.147 0.146 0.00 0.00 +0.023 A ATOM 41 C LIG 1 11.649 3.862 -0.465 0.00 0.00 +0.002 A ATOM 42 C LIG 1 11.758 3.878 -1.853 0.00 0.00 +0.000 A ATOM 43 C LIG 1 10.837 3.176 -2.626 0.00 0.00 +0.002 A ATOM 44 C LIG 1 9.802 2.459 -2.015 0.00 0.00 +0.023 A ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11