REMARK Name = BDB057623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.660 1.028 -1.264 0.00 0.00 +0.232 C ATOM 2 C LIG 1 1.970 -0.201 -1.917 0.00 0.00 +0.055 C ATOM 3 C LIG 1 1.692 -0.089 -3.421 0.00 0.00 +0.016 C ATOM 4 C LIG 1 2.681 -1.516 -1.655 0.00 0.00 -0.020 C ATOM 5 C LIG 1 2.447 -2.380 -0.652 0.00 0.00 -0.004 C ATOM 6 C LIG 1 1.611 -2.146 0.508 0.00 0.00 +0.001 C ATOM 7 C LIG 1 0.999 -3.094 1.250 0.00 0.00 -0.044 C ATOM 8 C LIG 1 0.378 -2.711 2.570 0.00 0.00 +0.042 C ATOM 9 C LIG 1 0.896 -4.561 0.841 0.00 0.00 +0.149 C ATOM 10 C LIG 1 -0.528 -5.209 0.793 0.00 0.00 +0.051 C ATOM 11 C LIG 1 -0.990 -5.811 2.130 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -1.590 -4.278 0.143 0.00 0.00 +0.143 C ATOM 13 C LIG 1 -2.368 -4.966 -0.951 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -2.702 -4.434 -2.142 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -2.405 -3.074 -2.549 0.00 0.00 -0.050 C ATOM 16 C LIG 1 -1.160 -2.941 -3.384 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -3.119 -1.992 -2.180 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -4.390 -1.924 -1.462 0.00 0.00 -0.026 C ATOM 19 C LIG 1 -4.597 -1.051 -0.452 0.00 0.00 -0.015 C ATOM 20 C LIG 1 -3.605 -0.103 0.201 0.00 0.00 +0.042 C ATOM 21 C LIG 1 -3.577 -0.382 1.710 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -3.890 1.401 -0.081 0.00 0.00 +0.151 C ATOM 23 C LIG 1 -3.727 1.737 -1.546 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -2.602 2.134 -2.178 0.00 0.00 -0.070 C ATOM 25 C LIG 1 -2.619 2.402 -3.664 0.00 0.00 +0.039 C ATOM 26 C LIG 1 -1.249 2.244 -1.509 0.00 0.00 +0.058 C ATOM 27 C LIG 1 -0.706 3.647 -1.522 0.00 0.00 -0.012 C ATOM 28 C LIG 1 0.549 4.011 -1.859 0.00 0.00 +0.030 C ATOM 29 C LIG 1 1.021 5.427 -1.917 0.00 0.00 +0.051 C ATOM 30 C LIG 1 1.571 3.002 -2.228 0.00 0.00 +0.335 C ATOM 31 O LIG 1 2.114 2.973 -3.317 0.00 0.00 -0.245 OA ATOM 32 O LIG 1 1.759 2.172 -1.182 0.00 0.00 -0.451 OA ENDROOT BRANCH 1 36 ATOM 33 C LIG 1 6.208 1.774 -1.022 0.00 0.00 +0.119 A ATOM 34 S LIG 1 6.301 2.027 -2.722 0.00 0.00 -0.077 S ATOM 35 C LIG 1 4.646 1.616 -2.869 0.00 0.00 +0.074 A ATOM 36 C LIG 1 4.092 1.347 -1.631 0.00 0.00 +0.090 A ATOM 37 N LIG 1 5.011 1.423 -0.586 0.00 0.00 -0.241 NA BRANCH 33 38 ATOM 38 C LIG 1 7.415 2.025 -0.143 0.00 0.00 +0.233 C BRANCH 38 39 ATOM 39 C LIG 1 8.644 1.163 -0.494 0.00 0.00 +0.054 C BRANCH 39 40 ATOM 40 C LIG 1 8.442 -0.367 -0.590 0.00 0.00 -0.013 C ATOM 41 C LIG 1 7.963 -1.009 0.712 0.00 0.00 +0.007 C ATOM 42 C LIG 1 9.759 -1.021 -1.026 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 38 39 BRANCH 38 43 ATOM 43 O LIG 1 7.008 1.764 1.214 0.00 0.00 -0.440 OA BRANCH 43 47 ATOM 44 C LIG 1 7.493 2.754 4.611 0.00 0.00 +0.131 C ATOM 45 N LIG 1 7.051 2.177 3.373 0.00 0.00 -0.284 N ATOM 46 H LIG 1 6.495 1.332 3.368 0.00 0.00 +0.152 HD ATOM 47 C LIG 1 7.532 2.567 2.162 0.00 0.00 +0.401 C ATOM 48 O LIG 1 8.316 3.482 1.968 0.00 0.00 -0.226 OA ENDBRANCH 43 47 ENDBRANCH 38 43 ENDBRANCH 33 38 ENDBRANCH 1 36 BRANCH 9 49 ATOM 49 O LIG 1 1.771 -5.281 1.720 0.00 0.00 -0.375 OA ATOM 50 C LIG 1 2.366 -6.424 1.119 0.00 0.00 +0.194 C ENDBRANCH 9 49 BRANCH 12 51 ATOM 51 O LIG 1 -2.558 -3.859 1.104 0.00 0.00 -0.387 OA ATOM 52 H LIG 1 -3.204 -3.316 0.621 0.00 0.00 +0.210 HD ENDBRANCH 12 51 BRANCH 22 53 ATOM 53 O LIG 1 -5.229 1.784 0.257 0.00 0.00 -0.341 OA BRANCH 53 54 ATOM 54 C LIG 1 -5.340 2.619 1.418 0.00 0.00 +0.282 C ATOM 55 C LIG 1 -6.353 3.720 1.070 0.00 0.00 +0.201 C ATOM 56 C LIG 1 -6.504 4.695 2.244 0.00 0.00 +0.179 C ATOM 57 C LIG 1 -6.182 4.043 3.595 0.00 0.00 +0.177 C ATOM 58 C LIG 1 -6.435 2.526 3.589 0.00 0.00 +0.178 C ATOM 59 O LIG 1 -5.792 1.816 2.509 0.00 0.00 -0.341 OA BRANCH 55 60 ATOM 60 O LIG 1 -5.973 4.459 -0.104 0.00 0.00 -0.384 OA ATOM 61 H LIG 1 -5.765 3.781 -0.778 0.00 0.00 +0.210 HD ENDBRANCH 55 60 BRANCH 56 62 ATOM 62 O LIG 1 -7.847 5.203 2.255 0.00 0.00 -0.386 OA ATOM 63 H LIG 1 -7.961 5.669 1.404 0.00 0.00 +0.210 HD ENDBRANCH 56 62 BRANCH 57 64 ATOM 64 O LIG 1 -4.786 4.274 3.872 0.00 0.00 -0.386 OA ATOM 65 H LIG 1 -4.605 3.947 4.772 0.00 0.00 +0.210 HD ENDBRANCH 57 64 BRANCH 58 66 ATOM 66 C LIG 1 -7.931 2.178 3.576 0.00 0.00 +0.190 C BRANCH 66 67 ATOM 67 O LIG 1 -8.088 0.770 3.761 0.00 0.00 -0.392 OA ATOM 68 H LIG 1 -7.501 0.347 3.106 0.00 0.00 +0.210 HD ENDBRANCH 66 67 ENDBRANCH 58 66 ENDBRANCH 53 54 ENDBRANCH 22 53 BRANCH 18 69 ATOM 69 C LIG 1 -5.534 -2.791 -1.947 0.00 0.00 +0.190 C BRANCH 69 70 ATOM 70 O LIG 1 -5.841 -2.499 -3.305 0.00 0.00 -0.390 OA ATOM 71 H LIG 1 -5.010 -2.566 -3.803 0.00 0.00 +0.210 HD ENDBRANCH 69 70 ENDBRANCH 18 69 TORSDOF 17