REMARK Name = BDB060165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.763 -0.740 0.018 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.915 -0.240 1.008 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.248 0.241 2.262 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.232 0.707 3.100 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.105 0.713 2.673 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.447 0.288 1.386 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.424 -0.208 0.584 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.494 -0.693 -0.830 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.872 -1.386 -0.962 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -3.140 -1.232 0.295 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -3.860 -4.438 -1.714 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -3.744 -3.086 -1.372 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -3.325 -2.693 -0.089 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -3.013 -3.692 0.846 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.130 -5.040 0.509 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.551 -5.413 -0.768 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -4.481 -6.020 -3.378 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -4.271 -4.666 -2.998 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -4.178 -0.275 -0.357 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -3.588 0.781 -1.076 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -2.571 0.849 -1.021 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -5.390 -0.405 -0.239 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -4.365 2.050 -1.782 0.00 0.00 +0.075 S ATOM 24 O LIG 1 -3.335 2.956 -2.243 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -5.342 1.528 -2.712 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.207 2.819 -0.408 0.00 0.00 +0.111 A ATOM 27 C LIG 1 -4.517 3.551 0.579 0.00 0.00 -0.024 A ATOM 28 C LIG 1 -3.029 3.770 0.568 0.00 0.00 +0.046 C ATOM 29 C LIG 1 -5.267 4.144 1.610 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -6.656 4.002 1.666 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.324 3.272 0.688 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -6.604 2.684 -0.349 0.00 0.00 +0.029 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 33 ATOM 33 N LIG 1 2.816 0.205 0.926 0.00 0.00 -0.192 N BRANCH 33 34 ATOM 34 S LIG 1 3.804 1.570 1.266 0.00 0.00 +0.076 S ATOM 35 O LIG 1 4.297 1.408 2.618 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 3.086 2.775 0.906 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 5.167 1.398 0.089 0.00 0.00 +0.115 A ATOM 38 C LIG 1 6.508 1.268 0.527 0.00 0.00 -0.023 A ATOM 39 C LIG 1 6.953 1.355 1.963 0.00 0.00 +0.046 C ATOM 40 C LIG 1 7.520 1.071 -0.434 0.00 0.00 +0.008 A ATOM 41 C LIG 1 7.240 1.029 -1.800 0.00 0.00 -0.050 A ATOM 42 C LIG 1 8.348 0.860 -2.797 0.00 0.00 +0.044 C ATOM 43 C LIG 1 5.926 1.226 -2.223 0.00 0.00 +0.008 A ATOM 44 C LIG 1 4.878 1.414 -1.302 0.00 0.00 -0.023 A ATOM 45 C LIG 1 3.505 1.650 -1.873 0.00 0.00 +0.046 C ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 3.461 -1.128 1.091 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 4.148 -1.434 2.395 0.00 0.00 +0.324 C ATOM 48 O LIG 1 5.312 -1.786 2.517 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 3.348 -1.349 3.475 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 3.953 -1.487 4.234 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 6 33 TORSDOF 12