REMARK Name = BDB020884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.472 1.100 2.384 0.00 0.00 +0.112 C ATOM 2 C LIG 1 0.585 0.000 2.214 0.00 0.00 +0.089 C ATOM 3 C LIG 1 -0.094 -1.355 2.442 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -1.288 -1.563 1.511 0.00 0.00 +0.109 C ATOM 5 N LIG 1 -2.214 -0.425 1.472 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -3.518 -0.536 0.949 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -4.114 0.466 0.543 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -1.618 0.919 1.398 0.00 0.00 +0.122 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 1.261 0.030 0.907 0.00 0.00 -0.296 N ATOM 10 H LIG 1 0.679 -0.152 0.102 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 2.521 -0.501 0.759 0.00 0.00 +0.302 C ATOM 12 N LIG 1 3.040 -0.404 -0.531 0.00 0.00 -0.286 N ATOM 13 C LIG 1 4.451 -0.795 -0.667 0.00 0.00 +0.110 C ATOM 14 C LIG 1 4.846 -1.134 -2.106 0.00 0.00 +0.026 C ATOM 15 C LIG 1 4.425 -0.029 -3.045 0.00 0.00 -0.026 C ATOM 16 C LIG 1 5.087 0.070 -4.399 0.00 0.00 +0.007 C ATOM 17 C LIG 1 5.394 1.095 -3.341 0.00 0.00 +0.007 C ATOM 18 C LIG 1 2.953 0.283 -2.937 0.00 0.00 +0.026 C ATOM 19 C LIG 1 2.584 0.615 -1.490 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.125 -1.010 1.697 0.00 0.00 -0.253 OA ENDBRANCH 2 9 BRANCH 1 23 ATOM 21 N LIG 1 0.874 2.812 1.254 0.00 0.00 -0.311 N ATOM 22 H LIG 1 1.270 2.023 0.755 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 0.081 2.517 2.336 0.00 0.00 +0.220 C ATOM 24 O LIG 1 -0.215 3.345 3.195 0.00 0.00 -0.275 OA BRANCH 21 25 ATOM 25 C LIG 1 1.611 4.056 1.159 0.00 0.00 +0.139 C BRANCH 25 29 ATOM 26 C LIG 1 5.838 3.109 1.076 0.00 0.00 -0.034 A ATOM 27 C LIG 1 5.217 3.695 -0.037 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.860 4.030 -0.006 0.00 0.00 +0.005 A ATOM 29 C LIG 1 3.093 3.774 1.138 0.00 0.00 -0.030 A ATOM 30 C LIG 1 3.716 3.199 2.255 0.00 0.00 +0.005 A ATOM 31 C LIG 1 5.072 2.866 2.223 0.00 0.00 +0.005 A BRANCH 26 32 ATOM 32 C LIG 1 7.288 2.699 1.025 0.00 0.00 +0.113 C BRANCH 32 33 ATOM 33 N LIG 1 8.149 3.786 0.567 0.00 0.00 -0.326 NA ATOM 34 H LIG 1 9.122 3.507 0.686 0.00 0.00 +0.119 HD ATOM 35 H LIG 1 8.008 4.586 1.183 0.00 0.00 +0.119 HD ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 6 36 ATOM 36 C LIG 1 -4.187 -1.944 0.952 0.00 0.00 +0.141 C BRANCH 36 37 ATOM 37 N LIG 1 -5.334 -1.999 0.015 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 -6.073 -2.575 0.413 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -5.011 -2.467 -1.339 0.00 0.00 +0.054 C ATOM 40 C LIG 1 -6.331 -2.623 -2.116 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -6.091 -3.102 -3.546 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -5.134 -2.180 -4.293 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -3.824 -2.002 -3.534 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -4.057 -1.531 -2.098 0.00 0.00 +0.019 C ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 45 ATOM 45 C LIG 1 -4.618 -2.301 2.395 0.00 0.00 +0.031 C BRANCH 45 46 ATOM 46 C LIG 1 -5.770 -1.484 2.922 0.00 0.00 -0.009 C ATOM 47 C LIG 1 -7.178 -2.023 2.898 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -6.447 -1.895 4.205 0.00 0.00 +0.004 C ENDBRANCH 45 46 ENDBRANCH 36 45 ENDBRANCH 6 36 TORSDOF 11