@MOLECULE DB04285 67 72 1 SMALL USER_CHARGES @ATOM 1 S1 7.4693 3.7430 -0.2081 S.3 1 noname -0.1708 2 C1 6.7650 3.1038 1.2626 C.2 1 noname 0.0357 3 C2 5.9370 3.8470 -1.0926 C.2 1 noname 0.0897 4 C3 5.3641 3.0306 1.0059 C.2 1 noname 0.0288 5 C4 7.3582 2.6954 2.4879 C.2 1 noname -0.0139 6 N1 4.9768 3.4492 -0.2233 N.2 1 noname -0.2104 7 C5 5.7463 4.4127 -2.4625 C.3 1 noname 0.0536 8 C6 4.4726 2.5206 1.9939 C.2 1 noname -0.0103 9 C7 6.4529 2.1872 3.4697 C.2 1 noname -0.0470 10 N2 6.3430 5.7547 -2.3561 N.3 1 noname 0.0375 11 C8 4.2706 4.4459 -2.9257 C.3 1 noname 0.0452 12 C9 6.3240 3.4096 -3.4931 C.3 1 noname -0.0042 13 C10 5.0428 2.0963 3.2340 C.2 1 noname -0.0446 14 N3 5.7879 6.7074 -1.6614 N.2 1 noname -0.2054 15 C11 7.6195 6.1521 -2.5700 C.2 1 noname -0.0167 16 C12 3.4901 5.2678 -2.0056 C.2 1 noname -0.0532 17 C13 6.1523 3.9309 -4.8136 C.2 1 noname -0.0714 18 N4 6.6081 7.6706 -1.3627 N.2 1 noname -0.1513 19 C14 7.7950 7.3693 -1.9010 C.2 1 noname 0.0473 20 C15 8.7128 5.5054 -3.1345 C.2 1 noname -0.0218 21 C16 2.1281 5.4468 -2.2181 C.2 1 noname -0.0515 22 C17 4.1088 5.8713 -0.9170 C.2 1 noname -0.0515 23 C18 6.5767 3.2342 -5.8640 C.2 1 noname -0.0570 24 C19 8.9299 8.1357 -2.1387 C.2 1 noname 0.0017 25 C20 9.9803 6.0672 -3.0347 C.2 1 noname -0.0451 26 C21 1.3850 6.2294 -1.3421 C.2 1 noname -0.0332 27 C22 3.3657 6.6539 -0.0410 C.2 1 noname -0.0332 28 C23 6.4134 3.7300 -7.1198 C.2 1 noname -0.0453 29 C24 10.0786 7.4493 -2.6391 C.2 1 noname -0.0414 30 C25 2.0037 6.8329 -0.2535 C.2 1 noname -0.0218 31 C26 6.8570 3.0018 -8.2176 C.2 1 noname -0.0527 32 C27 5.8030 4.9649 -7.3056 C.2 1 noname -0.0527 33 C28 1.2231 7.6549 0.6666 C.3 1 noname 0.3751 34 C29 6.6901 3.5086 -9.5012 C.2 1 noname -0.0593 35 C30 5.6361 5.4716 -8.5891 C.2 1 noname -0.0593 36 P1 0.6287 6.7084 1.8805 P 1 noname 0.0498 37 F1 2.0246 8.6314 1.1993 F 1 noname -0.1845 38 F2 0.1827 8.2366 -0.0106 F 1 noname -0.1845 39 C31 6.0797 4.7435 -9.6869 C.2 1 noname -0.0636 40 O1 -0.1412 7.5191 2.7880 O.2 1 noname -0.2094 41 O2 1.7974 6.0550 2.6411 O.3 1 noname -0.1783 42 O3 -0.2716 5.6116 1.2821 O.3 1 noname -0.1783 43 H1 8.4317 2.7668 2.6623 H 1 noname 0.0638 44 H2 3.4002 2.4577 1.8089 H 1 noname 0.0645 45 H3 6.8510 1.8582 4.4296 H 1 noname 0.0623 46 H4 4.2349 4.9606 -3.8858 H 1 noname 0.0343 47 H5 3.8703 3.4362 -2.8334 H 1 noname 0.0343 48 H6 7.4021 3.3520 -3.3432 H 1 noname 0.0337 49 H7 5.7199 2.5029 -3.4597 H 1 noname 0.0337 50 H8 4.3922 1.6972 4.0121 H 1 noname 0.0623 51 H9 5.6824 4.8911 -5.0265 H 1 noname 0.0577 52 H10 8.5762 4.5577 -3.6554 H 1 noname 0.0643 53 H11 1.6429 4.9736 -3.0717 H 1 noname 0.0625 54 H12 5.1768 5.7310 -0.7503 H 1 noname 0.0625 55 H13 7.0529 2.2679 -5.6976 H 1 noname 0.0625 56 H14 8.9198 9.2083 -1.9448 H 1 noname 0.0646 57 H15 10.8540 5.4542 -3.2557 H 1 noname 0.0623 58 H16 0.3170 6.3698 -1.5087 H 1 noname 0.0628 59 H17 3.8509 7.1272 0.8126 H 1 noname 0.0628 60 H18 11.0280 7.9788 -2.7189 H 1 noname 0.0623 61 H19 7.3357 2.0334 -8.0720 H 1 noname 0.0628 62 H20 5.4552 5.5359 -6.4447 H 1 noname 0.0628 63 H21 7.0379 2.9376 -10.3620 H 1 noname 0.0622 64 H22 5.1574 6.4400 -8.7348 H 1 noname 0.0622 65 H23 5.9488 5.1408 -10.6934 H 1 noname 0.0622 66 H24 1.6500 6.1374 3.5862 H 1 noname 0.2261 67 H25 -0.6817 5.1118 1.9917 H 1 noname 0.2261 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 6 1 9 5 9 2 10 7 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 9 13 1 15 10 14 1 16 10 15 1 17 11 16 1 18 12 17 1 19 14 18 2 20 15 19 2 21 15 20 1 22 16 21 2 23 16 22 1 24 17 23 2 25 18 19 1 26 19 24 1 27 20 25 2 28 21 26 1 29 22 27 2 30 23 28 1 31 24 29 2 32 25 29 1 33 26 30 2 34 27 30 1 35 28 31 2 36 28 32 1 37 30 33 1 38 31 34 1 39 32 35 2 40 33 36 1 41 33 37 1 42 33 38 1 43 34 39 2 44 35 39 1 45 36 40 2 46 36 41 1 47 36 42 1 48 5 43 1 49 8 44 1 50 9 45 1 51 11 46 1 52 11 47 1 53 12 48 1 54 12 49 1 55 13 50 1 56 17 51 1 57 20 52 1 58 21 53 1 59 22 54 1 60 23 55 1 61 24 56 1 62 25 57 1 63 26 58 1 64 27 59 1 65 29 60 1 66 31 61 1 67 32 62 1 68 34 63 1 69 35 64 1 70 39 65 1 71 41 66 1 72 42 67 1 @SUBSTRUCTURE 1 noname 1