REMARK Name = BDB022722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.079 1.412 2.690 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.703 1.190 2.580 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.202 1.793 3.469 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.297 2.580 4.509 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.665 2.821 4.622 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.551 2.244 3.712 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.826 -0.070 0.808 0.00 0.00 +0.220 C ATOM 8 N LIG 1 3.043 0.830 1.840 0.00 0.00 -0.285 N ATOM 9 H LIG 1 4.005 1.090 2.027 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 1.740 -0.504 0.438 0.00 0.00 -0.275 OA BRANCH 7 14 ATOM 11 C LIG 1 6.228 -1.108 -1.738 0.00 0.00 +0.073 C ATOM 12 C LIG 1 5.208 -2.213 -1.419 0.00 0.00 +0.023 C ATOM 13 C LIG 1 3.905 -1.696 -0.804 0.00 0.00 +0.014 C ATOM 14 C LIG 1 4.135 -0.513 0.143 0.00 0.00 +0.075 C ATOM 15 C LIG 1 4.801 0.666 -0.588 0.00 0.00 +0.014 C ATOM 16 C LIG 1 5.547 0.259 -1.864 0.00 0.00 +0.023 C BRANCH 11 18 ATOM 17 C LIG 1 8.514 -0.516 -1.003 0.00 0.00 +0.237 C ATOM 18 N LIG 1 7.287 -1.073 -0.733 0.00 0.00 -0.309 N ATOM 19 H LIG 1 7.085 -1.405 0.200 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 8.832 -0.034 -2.082 0.00 0.00 -0.271 OA BRANCH 17 22 ATOM 21 C LIG 1 10.676 -0.054 0.060 0.00 0.00 +0.013 C ATOM 22 C LIG 1 9.434 -0.548 0.164 0.00 0.00 +0.059 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 N LIG 1 -1.596 1.516 3.440 0.00 0.00 -0.283 N ATOM 24 H LIG 1 -1.774 0.798 4.138 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.251 1.170 2.273 0.00 0.00 +0.227 A ATOM 26 N LIG 1 -2.270 2.032 1.162 0.00 0.00 -0.183 N ATOM 27 C LIG 1 -2.942 1.677 0.019 0.00 0.00 +0.168 A ATOM 28 C LIG 1 -2.799 2.739 -0.853 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -2.041 3.686 -0.114 0.00 0.00 +0.141 A ATOM 30 N LIG 1 -3.570 0.475 -0.059 0.00 0.00 -0.175 NA ATOM 31 C LIG 1 -3.514 -0.269 1.003 0.00 0.00 +0.323 A ATOM 32 N LIG 1 -1.724 3.266 1.113 0.00 0.00 -0.170 NA ATOM 33 N LIG 1 -2.900 0.039 2.194 0.00 0.00 -0.161 NA BRANCH 28 34 ATOM 34 C LIG 1 -3.346 2.855 -2.243 0.00 0.00 +0.018 C ATOM 35 C LIG 1 -4.569 3.774 -2.281 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -2.290 3.328 -3.245 0.00 0.00 +0.012 C ENDBRANCH 28 34 BRANCH 31 37 ATOM 37 O LIG 1 -4.079 -1.499 1.068 0.00 0.00 -0.459 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.677 -2.044 -0.125 0.00 0.00 +0.179 C ATOM 39 C LIG 1 -4.563 -3.568 -0.021 0.00 0.00 +0.060 C ATOM 40 C LIG 1 -5.661 -4.241 -0.831 0.00 0.00 +0.087 C ATOM 41 N LIG 1 -6.996 -3.931 -0.301 0.00 0.00 -0.305 NA ATOM 42 C LIG 1 -8.020 -4.137 -1.323 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -7.097 -2.604 0.328 0.00 0.00 +0.087 C ATOM 44 C LIG 1 -6.130 -1.577 -0.259 0.00 0.00 +0.060 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 23 25 ENDBRANCH 3 23 TORSDOF 9