REMARK Name = BDB004218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.655 0.110 0.601 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -0.761 -0.492 0.750 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -1.370 0.740 0.019 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -1.735 0.507 -1.461 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.236 0.263 -1.619 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -4.011 1.426 -1.138 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.354 2.264 -0.122 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -2.519 1.393 0.812 0.00 0.00 +0.026 C ATOM 9 C LIG 1 0.004 1.452 0.195 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.389 1.178 -1.048 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.103 0.800 -2.196 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.480 0.546 -2.163 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.202 0.669 -0.970 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.499 1.036 0.184 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.120 1.288 0.142 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.700 0.384 -0.952 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.043 -1.069 -0.524 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -11.571 -1.197 -0.452 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -12.206 -0.275 0.435 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.771 1.020 0.361 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -12.588 1.958 0.994 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -12.248 3.303 0.966 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -11.105 3.731 0.306 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.280 2.789 -0.315 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.582 1.414 -0.264 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.329 -1.619 0.713 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.726 -1.328 2.026 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.036 -1.857 3.120 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.933 -2.682 2.922 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.516 -2.977 1.628 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.207 -2.450 0.534 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -13.075 4.185 1.598 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -12.718 5.081 1.482 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.565 -0.569 -0.431 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 11.427 -0.872 0.647 0.00 0.00 -0.281 N ATOM 36 C LIG 1 11.113 -1.754 -0.376 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.859 -2.466 -1.021 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.663 -1.669 -0.579 0.00 0.00 +0.045 A ATOM 39 C LIG 1 8.854 -2.408 -1.414 0.00 0.00 +0.015 A ATOM 40 C LIG 1 7.484 -2.115 -1.411 0.00 0.00 +0.027 A ATOM 41 C LIG 1 6.935 -1.091 -0.603 0.00 0.00 +0.073 A ATOM 42 N LIG 1 5.580 -0.780 -0.627 0.00 0.00 -0.318 N ATOM 43 C LIG 1 5.175 0.419 0.131 0.00 0.00 +0.125 C ATOM 44 C LIG 1 3.666 0.317 0.473 0.00 0.00 +0.110 C ATOM 45 N LIG 1 2.769 0.231 -0.706 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 3.494 -0.257 -1.900 0.00 0.00 +0.103 C ATOM 47 C LIG 1 6.007 0.513 1.413 0.00 0.00 +0.252 C ATOM 48 O LIG 1 7.409 0.603 1.123 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 4.646 -1.262 -1.652 0.00 0.00 +0.121 C ATOM 50 C LIG 1 7.816 -0.388 0.263 0.00 0.00 +0.147 A ATOM 51 C LIG 1 9.169 -0.674 0.253 0.00 0.00 +0.025 A ATOM 52 C LIG 1 10.280 -0.057 1.028 0.00 0.00 +0.148 C BRANCH 35 59 ATOM 53 O LIG 1 16.872 -0.003 0.675 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 15.665 -0.220 0.732 0.00 0.00 +0.219 C ATOM 55 N LIG 1 14.782 0.476 -0.054 0.00 0.00 -0.255 N ATOM 56 H LIG 1 15.191 1.141 -0.698 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.408 0.471 0.006 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.756 1.284 -0.649 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.784 -0.495 1.026 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.709 -1.688 1.268 0.00 0.00 +0.041 C ATOM 61 C LIG 1 15.069 -1.186 1.729 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7