REMARK Name = BDB044861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 1.381 -1.699 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.260 0.768 -1.943 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.964 0.502 -0.781 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.371 0.377 0.045 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.671 0.474 -3.063 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.254 -0.196 -0.803 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.701 -0.603 0.624 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.778 -1.600 1.365 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.272 -1.767 2.814 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.411 -2.754 3.596 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.350 -4.109 2.900 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.867 -3.975 1.462 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.700 -2.969 0.666 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.347 0.594 -1.594 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.658 0.044 -1.379 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -6.240 0.628 -1.911 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.406 2.131 -1.401 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.429 2.615 -2.289 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.814 3.426 -1.891 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.627 2.667 0.027 0.00 0.00 +0.040 C BRANCH 20 21 ATOM 21 C LIG 1 -5.937 2.278 0.733 0.00 0.00 +0.058 C BRANCH 21 22 ATOM 22 C LIG 1 -7.191 2.795 0.072 0.00 0.00 +0.041 A ATOM 23 N LIG 1 -7.144 4.042 -0.466 0.00 0.00 -0.260 NA ATOM 24 C LIG 1 -8.275 4.513 -1.040 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -9.456 3.795 -1.121 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -9.486 2.520 -0.570 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -8.343 2.012 0.040 0.00 0.00 +0.023 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.070 0.281 -1.501 0.00 0.00 -0.303 N ATOM 29 H LIG 1 1.473 -0.144 -2.326 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 1.195 -0.344 -0.281 0.00 0.00 +0.217 C ATOM 31 O LIG 1 0.443 -0.080 0.655 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 2.275 -1.423 -0.239 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 2.307 -2.090 1.151 0.00 0.00 +0.048 C BRANCH 33 34 ATOM 34 C LIG 1 3.240 -3.276 1.219 0.00 0.00 -0.047 A ATOM 35 C LIG 1 2.870 -4.507 0.660 0.00 0.00 +0.003 A ATOM 36 C LIG 1 3.751 -5.589 0.690 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.009 -5.450 1.276 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.383 -4.233 1.841 0.00 0.00 +0.000 A ATOM 39 C LIG 1 4.502 -3.151 1.818 0.00 0.00 +0.003 A ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 3.640 -0.879 -0.708 0.00 0.00 +0.109 C BRANCH 40 41 ATOM 41 C LIG 1 4.176 0.291 0.110 0.00 0.00 +0.216 C ATOM 42 N LIG 1 5.418 0.795 -0.271 0.00 0.00 -0.301 N ATOM 43 C LIG 1 5.960 1.942 0.448 0.00 0.00 +0.109 C ATOM 44 C LIG 1 7.452 1.787 0.746 0.00 0.00 +0.037 C ATOM 45 C LIG 1 8.216 1.053 -0.367 0.00 0.00 +0.054 C ATOM 46 C LIG 1 7.454 1.093 -1.690 0.00 0.00 +0.037 C ATOM 47 C LIG 1 6.094 0.417 -1.515 0.00 0.00 +0.109 C ATOM 48 O LIG 1 3.551 0.755 1.062 0.00 0.00 -0.276 OA BRANCH 45 49 ATOM 49 N LIG 1 9.566 1.594 -0.531 0.00 0.00 -0.327 NA ATOM 50 H LIG 1 10.055 1.573 0.365 0.00 0.00 +0.118 HD ATOM 51 H LIG 1 9.515 2.578 -0.798 0.00 0.00 +0.118 HD ENDBRANCH 45 49 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 52 ATOM 52 C LIG 1 0.527 2.269 -2.889 0.00 0.00 +0.100 C BRANCH 52 54 ATOM 53 C LIG 1 2.272 3.736 -1.272 0.00 0.00 +0.084 C ATOM 54 S LIG 1 2.267 2.865 -2.862 0.00 0.00 -0.162 S ENDBRANCH 52 54 ENDBRANCH 1 52 TORSDOF 20