REMARK Name = BDB043434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.284 0.149 0.079 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.144 -0.156 -0.119 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.152 0.545 0.619 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.919 -0.521 -0.618 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.782 -1.327 -1.537 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.409 -0.738 -0.558 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.693 -2.084 0.152 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.123 -2.091 1.639 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.085 -1.528 2.624 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.855 -2.421 2.766 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.244 -3.836 3.184 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.286 -4.441 2.248 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.498 -3.524 2.078 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.568 0.296 -0.494 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.769 0.780 0.839 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.912 1.097 1.175 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.340 1.500 -1.449 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.186 1.061 -2.797 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.259 0.782 -2.914 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.520 2.488 -1.392 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -4.166 4.572 -1.972 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.378 3.709 -2.325 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.651 4.558 -2.261 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 1.496 -0.412 -0.517 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.352 -1.113 -1.245 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.705 -0.332 0.123 0.00 0.00 +0.233 C ATOM 27 O LIG 1 2.866 0.279 1.182 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.871 -1.054 -0.565 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 5.099 -0.220 -0.315 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.994 0.203 0.615 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 5.277 1.036 -1.419 0.00 0.00 +0.098 S ATOM 32 O LIG 1 4.330 2.059 -1.053 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 5.301 0.456 -2.739 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 6.820 1.540 -1.017 0.00 0.00 -0.164 NA ATOM 35 C LIG 1 7.923 0.585 -1.310 0.00 0.00 +0.125 C ATOM 36 C LIG 1 9.290 1.284 -1.176 0.00 0.00 +0.098 C ATOM 37 N LIG 1 9.491 1.932 0.135 0.00 0.00 -0.313 NA ATOM 38 H LIG 1 9.454 1.214 0.859 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 8.390 2.887 0.363 0.00 0.00 +0.098 C ATOM 40 C LIG 1 6.993 2.241 0.281 0.00 0.00 +0.125 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 4.078 -2.439 0.062 0.00 0.00 +0.065 C BRANCH 41 42 ATOM 42 C LIG 1 2.959 -3.398 -0.268 0.00 0.00 -0.045 A ATOM 43 C LIG 1 1.966 -3.685 0.679 0.00 0.00 +0.004 A ATOM 44 C LIG 1 0.903 -4.527 0.352 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.822 -5.090 -0.920 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.808 -4.816 -1.866 0.00 0.00 +0.000 A ATOM 47 C LIG 1 2.873 -3.975 -1.542 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 0.231 1.678 -0.064 0.00 0.00 +0.087 C BRANCH 48 49 ATOM 49 C LIG 1 -0.453 2.336 1.099 0.00 0.00 +0.053 A ATOM 50 N LIG 1 -1.841 2.264 1.204 0.00 0.00 -0.230 NA ATOM 51 C LIG 1 -2.244 2.925 2.265 0.00 0.00 +0.156 A ATOM 52 S LIG 1 -1.000 3.604 3.231 0.00 0.00 -0.061 S ATOM 53 C LIG 1 0.168 3.015 2.129 0.00 0.00 +0.071 A BRANCH 51 54 ATOM 54 N LIG 1 -3.537 3.059 2.603 0.00 0.00 -0.338 N ATOM 55 H LIG 1 -3.758 3.787 3.275 0.00 0.00 +0.144 HD ATOM 56 H LIG 1 -4.226 3.007 1.859 0.00 0.00 +0.144 HD ENDBRANCH 51 54 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 20