REMARK Name = BDB053925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.108 1.219 -1.821 0.00 0.00 +0.253 C ATOM 2 N LIG 1 -0.174 0.803 -1.538 0.00 0.00 -0.307 N ATOM 3 H LIG 1 -0.368 0.224 -0.730 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.325 2.001 -2.745 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.317 -1.660 -0.254 0.00 0.00 +0.067 C ATOM 6 C LIG 1 2.249 -0.500 -0.252 0.00 0.00 +0.058 A ATOM 7 C LIG 1 2.138 0.695 -0.945 0.00 0.00 +0.097 A ATOM 8 S LIG 1 3.544 1.642 -0.667 0.00 0.00 -0.062 S ATOM 9 C LIG 1 4.174 0.440 0.389 0.00 0.00 +0.109 A ATOM 10 N LIG 1 3.398 -0.620 0.517 0.00 0.00 -0.243 NA BRANCH 9 11 ATOM 11 C LIG 1 5.470 0.597 1.083 0.00 0.00 +0.007 A ATOM 12 C LIG 1 5.879 -0.401 1.987 0.00 0.00 +0.010 A ATOM 13 C LIG 1 7.093 -0.308 2.674 0.00 0.00 +0.001 A ATOM 14 C LIG 1 7.925 0.787 2.469 0.00 0.00 +0.000 A ATOM 15 C LIG 1 7.544 1.787 1.579 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.328 1.694 0.892 0.00 0.00 +0.010 A ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 2 17 ATOM 17 C LIG 1 -1.343 1.223 -2.316 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.609 1.081 -1.446 0.00 0.00 +0.127 C ATOM 19 N LIG 1 -2.760 -0.330 -1.037 0.00 0.00 -0.328 N ATOM 20 C LIG 1 -2.514 -1.361 -2.059 0.00 0.00 +0.105 C ATOM 21 C LIG 1 -2.475 -0.761 -3.463 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -1.466 0.382 -3.597 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.417 -0.679 0.138 0.00 0.00 +0.031 A ATOM 24 C LIG 1 -4.227 0.225 0.844 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -4.874 -0.135 2.039 0.00 0.00 +0.061 A ATOM 26 C LIG 1 -4.716 -1.422 2.555 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -3.917 -2.337 1.880 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -3.279 -1.965 0.691 0.00 0.00 +0.023 A BRANCH 25 29 ATOM 29 C LIG 1 -5.736 0.814 2.782 0.00 0.00 +0.337 C ATOM 30 O LIG 1 -6.340 0.573 3.811 0.00 0.00 -0.245 OA BRANCH 29 31 ATOM 31 O LIG 1 -5.802 2.028 2.207 0.00 0.00 -0.477 OA ATOM 32 H LIG 1 -6.394 2.535 2.802 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 19 23 ENDBRANCH 2 17 TORSDOF 6