REMARK Name = BDB019018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.026 -0.890 -2.234 0.00 0.00 +0.251 C ATOM 2 N LIG 1 1.215 -0.432 -2.644 0.00 0.00 -0.313 N ATOM 3 H LIG 1 1.466 0.535 -2.493 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.401 -2.045 -2.412 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.861 0.174 -1.510 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -2.265 -0.038 -1.553 0.00 0.00 -0.483 OA BRANCH 6 9 ATOM 7 C LIG 1 -4.755 -0.559 1.035 0.00 0.00 +0.132 A ATOM 8 C LIG 1 -4.082 -0.063 -0.085 0.00 0.00 +0.092 A ATOM 9 C LIG 1 -2.827 -0.569 -0.425 0.00 0.00 +0.125 A ATOM 10 C LIG 1 -2.256 -1.586 0.339 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.921 -2.068 1.469 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -4.165 -1.547 1.823 0.00 0.00 +0.046 A BRANCH 7 13 ATOM 13 O LIG 1 -5.972 -0.079 1.465 0.00 0.00 -0.454 OA BRANCH 13 15 ATOM 14 C LIG 1 -7.341 1.579 0.395 0.00 0.00 +0.092 A ATOM 15 C LIG 1 -6.898 0.233 0.488 0.00 0.00 +0.153 A ATOM 16 C LIG 1 -7.419 -0.776 -0.332 0.00 0.00 +0.076 A ATOM 17 C LIG 1 -8.350 -0.387 -1.268 0.00 0.00 +0.073 A ATOM 18 N LIG 1 -9.038 -1.141 -2.225 0.00 0.00 -0.295 N ATOM 19 C LIG 1 -9.884 -0.288 -2.967 0.00 0.00 +0.330 A ATOM 20 N LIG 1 -9.697 1.006 -2.434 0.00 0.00 -0.295 N ATOM 21 C LIG 1 -10.350 2.200 -2.891 0.00 0.00 +0.154 C ATOM 22 O LIG 1 -10.627 -0.605 -3.883 0.00 0.00 -0.246 OA ATOM 23 C LIG 1 -8.894 -2.554 -2.428 0.00 0.00 +0.154 C ATOM 24 C LIG 1 -8.758 0.945 -1.396 0.00 0.00 +0.072 A ATOM 25 C LIG 1 -8.262 1.949 -0.588 0.00 0.00 +0.056 A BRANCH 14 26 ATOM 26 N LIG 1 -6.754 2.555 1.274 0.00 0.00 -0.211 N ATOM 27 H LIG 1 -6.049 2.133 1.887 0.00 0.00 +0.174 HD BRANCH 26 28 ATOM 28 S LIG 1 -7.806 3.444 2.272 0.00 0.00 +0.091 S ATOM 29 O LIG 1 -6.979 4.193 3.196 0.00 0.00 -0.148 OA ATOM 30 O LIG 1 -8.832 4.090 1.480 0.00 0.00 -0.148 OA BRANCH 28 36 ATOM 31 C LIG 1 -9.199 -0.895 4.816 0.00 0.00 +0.086 C ATOM 32 C LIG 1 -9.182 0.505 4.319 0.00 0.00 +0.109 A ATOM 33 N LIG 1 -10.130 1.446 4.655 0.00 0.00 -0.336 N ATOM 34 C LIG 1 -11.265 1.244 5.524 0.00 0.00 +0.150 C ATOM 35 C LIG 1 -9.822 2.612 4.014 0.00 0.00 +0.136 A ATOM 36 C LIG 1 -8.675 2.335 3.301 0.00 0.00 +0.215 A ATOM 37 N LIG 1 -8.279 1.024 3.509 0.00 0.00 -0.213 NA ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 14 26 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 38 ATOM 38 C LIG 1 2.135 -1.264 -3.395 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 C LIG 1 3.244 -1.849 -2.524 0.00 0.00 +0.020 C BRANCH 39 40 ATOM 40 C LIG 1 2.732 -2.882 -1.516 0.00 0.00 +0.020 C BRANCH 40 41 ATOM 41 C LIG 1 3.857 -3.666 -0.841 0.00 0.00 +0.104 C BRANCH 41 42 ATOM 42 N LIG 1 4.652 -2.853 0.059 0.00 0.00 -0.313 N ATOM 43 H LIG 1 4.361 -2.793 1.026 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 5.851 -2.283 -0.332 0.00 0.00 +0.251 C ATOM 45 O LIG 1 6.286 -2.361 -1.477 0.00 0.00 -0.272 OA BRANCH 44 46 ATOM 46 C LIG 1 6.562 -1.525 0.799 0.00 0.00 +0.324 C BRANCH 46 47 ATOM 47 O LIG 1 7.823 -0.963 0.486 0.00 0.00 -0.482 OA BRANCH 47 48 ATOM 48 C LIG 1 7.883 0.163 -0.274 0.00 0.00 +0.134 A ATOM 49 C LIG 1 9.143 0.649 -0.587 0.00 0.00 +0.091 A ATOM 50 C LIG 1 10.485 0.162 -0.241 0.00 0.00 +0.258 C ATOM 51 N LIG 1 11.381 1.019 -0.821 0.00 0.00 -0.222 N ATOM 52 C LIG 1 10.747 2.036 -1.478 0.00 0.00 +0.255 C ATOM 53 O LIG 1 11.226 3.003 -2.038 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 10.736 -0.818 0.435 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 9.314 1.792 -1.349 0.00 0.00 +0.053 A ATOM 56 C LIG 1 8.251 2.520 -1.843 0.00 0.00 +0.014 A ATOM 57 C LIG 1 6.971 2.050 -1.549 0.00 0.00 +0.004 A ATOM 58 C LIG 1 6.789 0.884 -0.772 0.00 0.00 +0.046 A BRANCH 51 59 ATOM 59 C LIG 1 12.830 0.925 -0.708 0.00 0.00 +0.171 C ATOM 60 C LIG 1 13.303 -0.426 -1.238 0.00 0.00 +0.240 C ATOM 61 O LIG 1 13.091 -0.796 -2.392 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 13.938 -1.255 -0.346 0.00 0.00 -0.255 N ATOM 63 H LIG 1 14.214 -2.156 -0.713 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 13.968 -1.154 1.021 0.00 0.00 +0.219 C ATOM 65 O LIG 1 14.408 -2.072 1.709 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 13.401 0.103 1.635 0.00 0.00 +0.098 C ATOM 67 C LIG 1 13.400 1.271 0.666 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 17