REMARK Name = BDB055019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.873 -0.034 3.176 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.865 0.888 2.127 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.662 1.270 1.520 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.450 0.740 1.963 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.458 -0.176 3.021 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.661 -0.559 3.626 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.796 1.071 1.410 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.623 0.608 1.785 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.076 1.908 0.345 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -0.271 2.555 -0.318 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.587 2.023 0.079 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -3.316 0.811 0.545 0.00 0.00 -0.291 NA ATOM 13 C LIG 1 -4.776 1.035 0.514 0.00 0.00 +0.116 C ATOM 14 C LIG 1 -5.269 0.705 -0.904 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -4.130 -0.106 -1.520 0.00 0.00 +0.048 C ATOM 16 C LIG 1 -3.138 -0.321 -0.387 0.00 0.00 +0.087 C BRANCH 14 17 ATOM 17 O LIG 1 -6.434 -0.116 -0.866 0.00 0.00 -0.370 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.708 0.519 -1.044 0.00 0.00 +0.062 C ATOM 19 C LIG 1 -7.873 0.990 -2.495 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -7.936 1.674 -0.063 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -8.744 -0.578 -0.765 0.00 0.00 +0.041 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 S LIG 1 4.395 -0.514 3.966 0.00 0.00 -0.048 S BRANCH 22 29 ATOM 23 C LIG 1 5.999 -1.624 0.589 0.00 0.00 +0.153 A ATOM 24 C LIG 1 6.105 -3.045 0.807 0.00 0.00 +0.105 A ATOM 25 N LIG 1 5.668 -3.544 1.997 0.00 0.00 -0.234 N ATOM 26 C LIG 1 5.852 -4.900 2.014 0.00 0.00 +0.113 A ATOM 27 C LIG 1 6.415 -5.275 0.813 0.00 0.00 +0.022 A ATOM 28 N LIG 1 5.141 -2.818 2.985 0.00 0.00 -0.139 NA ATOM 29 C LIG 1 5.077 -1.553 2.716 0.00 0.00 +0.214 A ATOM 30 C LIG 1 6.576 -4.096 0.043 0.00 0.00 +0.033 A ATOM 31 N LIG 1 5.500 -0.938 1.569 0.00 0.00 -0.203 NA BRANCH 23 32 ATOM 32 N LIG 1 6.430 -1.085 -0.609 0.00 0.00 -0.281 N ATOM 33 H LIG 1 6.834 -1.733 -1.266 0.00 0.00 +0.155 HD BRANCH 32 39 ATOM 34 C LIG 1 6.531 2.994 -3.398 0.00 0.00 +0.065 C ATOM 35 C LIG 1 6.350 1.976 -2.341 0.00 0.00 +0.035 A ATOM 36 N LIG 1 5.734 2.252 -1.155 0.00 0.00 -0.280 N ATOM 37 H LIG 1 5.334 3.131 -0.842 0.00 0.00 +0.189 HD ATOM 38 N LIG 1 5.670 1.203 -0.328 0.00 0.00 -0.158 NA ATOM 39 C LIG 1 6.250 0.200 -0.989 0.00 0.00 +0.146 A ATOM 40 C LIG 1 6.696 0.646 -2.262 0.00 0.00 +0.068 A ENDBRANCH 32 39 ENDBRANCH 23 32 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 9