REMARK Name = BDB021653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.014 0.620 -1.827 0.00 0.00 +0.218 A ATOM 2 N LIG 1 2.490 -0.336 -1.033 0.00 0.00 -0.177 NA ATOM 3 C LIG 1 1.168 -0.583 -1.170 0.00 0.00 +0.231 A ATOM 4 O LIG 1 0.720 -1.645 -0.435 0.00 0.00 -0.468 OA ATOM 5 C LIG 1 -0.144 -1.300 0.666 0.00 0.00 +0.122 C ATOM 6 C LIG 1 -1.190 -0.209 0.332 0.00 0.00 +0.155 C ATOM 7 N LIG 1 -1.804 -0.401 -0.984 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -1.100 -0.187 -2.165 0.00 0.00 +0.252 C ATOM 9 O LIG 1 -1.634 -0.169 -3.271 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.714 -0.862 1.862 0.00 0.00 +0.057 C ATOM 11 C LIG 1 -0.864 -2.607 1.034 0.00 0.00 +0.057 C ATOM 12 C LIG 1 0.345 0.091 -2.064 0.00 0.00 +0.099 A ATOM 13 C LIG 1 0.919 1.063 -2.884 0.00 0.00 +0.023 A ATOM 14 C LIG 1 2.278 1.337 -2.759 0.00 0.00 +0.068 A ENDROOT BRANCH 1 15 ATOM 15 O LIG 1 4.351 0.943 -1.734 0.00 0.00 -0.473 OA BRANCH 15 19 ATOM 16 N LIG 1 7.359 -0.025 1.043 0.00 0.00 -0.300 NA ATOM 17 C LIG 1 7.487 -0.555 -0.322 0.00 0.00 +0.088 C ATOM 18 C LIG 1 6.571 0.185 -1.294 0.00 0.00 +0.060 C ATOM 19 C LIG 1 5.115 0.129 -0.834 0.00 0.00 +0.178 C ATOM 20 C LIG 1 5.024 0.668 0.594 0.00 0.00 +0.060 C ATOM 21 C LIG 1 5.968 -0.094 1.518 0.00 0.00 +0.088 C BRANCH 16 22 ATOM 22 C LIG 1 8.256 -0.710 1.996 0.00 0.00 +0.112 C BRANCH 22 23 ATOM 23 C LIG 1 9.767 -0.644 1.679 0.00 0.00 +0.174 C BRANCH 23 25 ATOM 24 C LIG 1 10.154 1.580 2.446 0.00 0.00 +0.194 C ATOM 25 O LIG 1 10.265 0.659 1.371 0.00 0.00 -0.382 OA ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 15 19 ENDBRANCH 1 15 BRANCH 7 26 ATOM 26 C LIG 1 -3.228 -0.761 -1.056 0.00 0.00 +0.140 C BRANCH 26 27 ATOM 27 C LIG 1 -4.132 0.458 -1.308 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 O LIG 1 -3.973 1.425 -0.262 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -3.059 1.748 -0.346 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -5.620 0.061 -1.480 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 -6.155 -0.873 -0.464 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -6.429 -0.217 0.831 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -7.684 0.630 0.873 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -8.736 0.411 -0.036 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -9.903 1.181 0.051 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -10.037 2.147 1.048 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.005 2.356 1.959 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.579 -0.598 -1.145 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -7.836 1.599 1.875 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -7.386 -1.541 -0.925 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 10