@MOLECULE DB01773 77 78 1 SMALL USER_CHARGES @ATOM 1 P1 -3.8249 2.1516 9.1307 P 1 noname 0.0288 2 O1 -4.9183 2.4607 10.0153 O.2 1 noname -0.1935 3 O2 -2.6284 1.6384 9.9532 O.3 1 noname -0.1179 4 O3 -3.4126 3.4203 8.3614 O.3 1 noname -0.1625 5 O4 -4.2644 1.0654 8.1314 O.3 1 noname -0.1625 6 C1 -1.6033 1.3486 9.1239 C.2 1 noname 0.0109 7 C2 -0.6513 2.3792 8.8139 C.2 1 noname -0.0087 8 C3 -1.5044 0.0206 8.5835 C.2 1 noname -0.0087 9 C4 0.4329 2.0719 7.9366 C.2 1 noname -0.0382 10 C5 -0.4192 -0.2859 7.7058 C.2 1 noname -0.0382 11 C6 0.5317 0.7459 7.3933 C.2 1 noname -0.0445 12 C7 1.6404 0.4450 6.5067 C.3 1 noname 0.0321 13 N1 1.3027 0.7217 5.1662 N.3 1 noname -0.0708 14 C8 2.2572 0.5000 4.3167 C.2 1 noname -0.0462 15 C9 0.8770 2.0614 5.0557 C.3 1 noname 0.0928 16 O5 3.4653 0.2566 4.7894 O.3 1 noname -0.2545 17 N2 2.0967 0.5033 3.0474 N.2 1 noname -0.2139 18 C10 1.9542 2.9509 5.4798 C.2 1 noname 0.1425 19 C11 3.1566 0.2334 2.1958 C.3 1 noname 0.1278 20 O6 1.7863 4.1894 5.4602 O.2 1 noname -0.2505 21 O7 3.1317 2.4358 5.8931 O.3 1 noname -0.2147 22 C12 2.7427 0.4817 0.7512 C.2 1 noname 0.0535 23 C13 3.6065 -1.2375 2.2175 C.3 1 noname -0.0126 24 O8 2.7010 -0.3887 -0.1451 O.2 1 noname -0.2869 25 N3 2.4037 1.8827 0.5725 N.3 1 noname -0.0643 26 C14 4.7750 -1.4278 1.2483 C.3 1 noname 0.0360 27 C15 2.0092 1.9464 -0.8232 C.3 1 noname 0.0055 28 C16 2.4470 2.9247 1.5213 C.3 1 noname -0.0057 29 C17 5.2020 -2.8238 1.2689 C.2 1 noname 0.1348 30 C18 1.4027 3.3340 -0.9100 C.3 1 noname -0.0397 31 O9 6.1498 -3.1982 0.5450 O.2 1 noname -0.2559 32 O10 4.5733 -3.7102 2.0698 O.3 1 noname -0.2189 33 C19 1.0730 3.7798 -2.3472 C.3 1 noname -0.0492 34 C20 0.8501 5.3147 -2.4134 C.3 1 noname -0.0413 35 C21 0.1088 5.6785 -3.7565 C.3 1 noname -0.0504 36 C22 2.1525 6.1434 -2.0845 C.3 1 noname -0.0504 37 C23 0.5468 6.9965 -4.4744 C.3 1 noname -0.0530 38 C24 2.9575 6.6016 -3.3256 C.3 1 noname -0.0530 39 C25 2.0758 7.3160 -4.3950 C.3 1 noname -0.0533 40 H1 -3.1872 4.1140 8.9856 H 1 noname 0.2283 41 H2 -4.5761 0.2952 8.6124 H 1 noname 0.2283 42 H3 -0.7501 3.3786 9.2376 H 1 noname 0.0650 43 H4 -2.2410 -0.7423 8.8353 H 1 noname 0.0650 44 H5 1.1706 2.8343 7.6865 H 1 noname 0.0626 45 H6 -0.3188 -1.2858 7.2837 H 1 noname 0.0626 46 H7 2.4468 1.1330 6.7605 H 1 noname 0.0486 47 H8 1.8059 -0.6312 6.5578 H 1 noname 0.0486 48 H9 0.7069 2.2393 3.9939 H 1 noname 0.0544 49 H10 0.0587 2.1794 5.7660 H 1 noname 0.0544 50 H11 3.4405 0.2616 5.7491 H 1 noname 0.2209 51 H12 3.8953 0.9208 2.6080 H 1 noname 0.0650 52 H13 3.1569 2.4248 6.8527 H 1 noname 0.2213 53 H14 3.9936 -1.4352 3.2171 H 1 noname 0.0299 54 H15 2.7773 -1.8278 1.8276 H 1 noname 0.0299 55 H16 4.4008 -1.2436 0.2413 H 1 noname 0.0373 56 H17 5.6172 -0.8510 1.6308 H 1 noname 0.0373 57 H18 2.9165 1.9170 -1.4266 H 1 noname 0.0435 58 H19 1.2254 1.2056 -0.9811 H 1 noname 0.0435 59 H20 2.4294 2.5023 2.5260 H 1 noname 0.0399 60 H21 3.3617 3.5018 1.3858 H 1 noname 0.0399 61 H22 1.5833 3.5757 1.3858 H 1 noname 0.0399 62 H23 0.4489 3.2691 -0.3865 H 1 noname 0.0280 63 H24 2.1759 4.0137 -0.5518 H 1 noname 0.0280 64 H25 4.7349 -3.4824 2.9883 H 1 noname 0.2213 65 H26 1.9593 3.5675 -2.9450 H 1 noname 0.0270 66 H27 0.1202 3.3153 -2.6012 H 1 noname 0.0270 67 H28 0.1808 5.6071 -1.6042 H 1 noname 0.0302 68 H29 0.3658 4.8800 -4.4526 H 1 noname 0.0269 69 H30 -0.9315 5.8431 -3.4758 H 1 noname 0.0269 70 H31 1.8120 7.0625 -1.6075 H 1 noname 0.0269 71 H32 2.8142 5.4636 -1.5477 H 1 noname 0.0269 72 H33 0.3352 6.8380 -5.5318 H 1 noname 0.0266 73 H34 0.0507 7.8028 -3.9342 H 1 noname 0.0266 74 H35 3.6622 7.3507 -2.9644 H 1 noname 0.0266 75 H36 3.3251 5.6897 -3.7961 H 1 noname 0.0266 76 H37 2.4778 6.9780 -5.3501 H 1 noname 0.0266 77 H38 2.1230 8.3714 -4.1267 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 1 19 19 17 1 20 18 20 2 21 18 21 1 22 19 22 1 23 19 23 1 24 22 24 2 25 22 25 1 26 23 26 1 27 25 27 1 28 25 28 1 29 26 29 1 30 27 30 1 31 29 31 2 32 29 32 1 33 30 33 1 34 33 34 1 35 34 35 1 36 34 36 1 37 35 37 1 38 36 38 1 39 37 39 1 40 38 39 1 41 4 40 1 42 5 41 1 43 7 42 1 44 8 43 1 45 9 44 1 46 10 45 1 47 12 46 1 48 12 47 1 49 15 48 1 50 15 49 1 51 16 50 1 52 19 51 1 53 21 52 1 54 23 53 1 55 23 54 1 56 26 55 1 57 26 56 1 58 27 57 1 59 27 58 1 60 28 59 1 61 28 60 1 62 28 61 1 63 30 62 1 64 30 63 1 65 32 64 1 66 33 65 1 67 33 66 1 68 34 67 1 69 35 68 1 70 35 69 1 71 36 70 1 72 36 71 1 73 37 72 1 74 37 73 1 75 38 74 1 76 38 75 1 77 39 76 1 78 39 77 1 @SUBSTRUCTURE 1 noname 1