REMARK Name = BDB044892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.557 -3.068 -0.330 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.351 -1.417 0.272 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.738 -2.135 0.866 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.129 -1.624 -0.323 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.551 -0.682 -0.883 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.937 -0.065 0.397 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.459 -0.195 0.620 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.215 -0.899 -0.533 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.091 -0.105 -1.852 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.274 -0.344 -2.781 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.596 0.086 -2.144 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.606 -0.032 -0.618 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.688 -1.149 -0.139 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.225 0.722 1.540 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -0.829 0.968 1.247 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -0.621 0.535 0.390 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.831 2.098 1.905 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -2.084 2.587 3.029 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -1.147 2.405 2.809 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -2.734 3.121 0.759 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -3.413 5.307 -0.269 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -3.534 4.425 0.979 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -3.087 5.219 2.203 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.894 -2.947 -0.537 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.291 -3.335 -1.387 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.736 -2.444 0.428 0.00 0.00 +0.217 C ATOM 27 O LIG 1 1.370 -2.187 1.573 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.145 -2.161 -0.083 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.052 -0.913 -0.973 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 4.310 -0.733 -1.799 0.00 0.00 +0.216 C ATOM 31 N LIG 1 4.984 0.479 -1.735 0.00 0.00 -0.303 N ATOM 32 C LIG 1 6.143 0.649 -2.600 0.00 0.00 +0.132 C ATOM 33 O LIG 1 4.694 -1.663 -2.516 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 4.429 1.707 -1.150 0.00 0.00 +0.122 C BRANCH 34 35 ATOM 35 C LIG 1 3.357 2.358 -2.052 0.00 0.00 +0.103 C BRANCH 35 36 ATOM 36 N LIG 1 2.545 3.429 -1.467 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 3.318 4.587 -0.984 0.00 0.00 +0.112 C ATOM 38 C LIG 1 2.406 5.525 -0.183 0.00 0.00 +0.175 C ATOM 39 O LIG 1 1.921 4.926 1.029 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 1.809 3.496 0.952 0.00 0.00 +0.175 C ATOM 41 C LIG 1 1.550 2.976 -0.472 0.00 0.00 +0.112 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 C LIG 1 4.140 -1.925 1.077 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 5.225 -2.973 1.123 0.00 0.00 -0.047 A ATOM 44 C LIG 1 6.469 -2.735 0.518 0.00 0.00 +0.003 A ATOM 45 C LIG 1 7.473 -3.704 0.563 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.236 -4.924 1.198 0.00 0.00 +0.000 A ATOM 47 C LIG 1 5.993 -5.183 1.774 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.992 -4.212 1.740 0.00 0.00 +0.003 A ENDBRANCH 42 43 ENDBRANCH 28 42 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 49 ATOM 49 C LIG 1 -0.953 -3.926 0.880 0.00 0.00 +0.087 C BRANCH 49 50 ATOM 50 C LIG 1 -0.285 -5.261 0.881 0.00 0.00 +0.051 A ATOM 51 N LIG 1 -0.702 -6.214 -0.040 0.00 0.00 -0.252 NA ATOM 52 C LIG 1 0.024 -7.304 0.097 0.00 0.00 +0.156 A ATOM 53 S LIG 1 1.237 -7.261 1.306 0.00 0.00 -0.084 S ATOM 54 C LIG 1 0.750 -5.666 1.704 0.00 0.00 +0.070 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21