@MOLECULE 119057562 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 3.7087 -1.1540 0.8750 O.3 1 noname -0.3657 2 N1 6.0653 0.4610 3.1586 N.3 1 noname -0.3070 3 N2 1.1597 -0.2625 1.9438 N.2 1 noname -0.2402 4 C1 1.8837 -1.7353 -0.6911 C.2 1 noname -0.0490 5 C2 2.6463 -0.6144 0.0362 C.3 1 noname 0.1251 6 C3 2.6565 -2.6484 -1.5063 C.2 1 noname -0.0453 7 C4 0.4413 -1.9420 -0.6816 C.2 1 noname -0.0453 8 C5 4.1212 -2.5483 -1.7630 C.3 1 noname 0.0073 9 C6 -0.6467 -1.0898 -0.1126 C.3 1 noname 0.0073 10 C7 1.8116 0.2747 0.8760 C.2 1 noname 0.0182 11 C8 2.0319 -3.7401 -2.1622 C.2 1 noname -0.0703 12 C9 -0.1189 -3.0724 -1.3153 C.2 1 noname -0.0703 13 C10 4.6864 -0.1914 1.3464 C.3 1 noname 0.0608 14 C11 0.6579 -3.9455 -2.0602 C.2 1 noname -0.0642 15 C12 5.4352 -0.7110 2.5583 C.3 1 noname 0.0212 16 C13 4.4843 -1.6154 -2.9318 C.3 1 noname -0.0613 17 C14 -1.0046 0.1437 -0.9564 C.3 1 noname -0.0613 18 C15 1.5564 1.6232 0.5254 C.2 1 noname -0.0122 19 C16 0.5591 2.3388 1.2132 C.2 1 noname -0.0375 20 C17 6.8172 0.0560 4.3452 C.3 1 noname -0.0135 21 C18 5.0355 1.4262 3.5402 C.3 1 noname -0.0135 22 C19 0.1619 0.3889 2.5863 C.2 1 noname 0.0006 23 C20 -0.1788 1.7052 2.2308 C.2 1 noname -0.0259 24 H1 3.0885 0.0046 -0.7499 H 1 noname 0.0723 25 H2 4.5257 -3.5425 -1.9525 H 1 noname 0.0313 26 H3 4.5843 -2.0869 -0.8907 H 1 noname 0.0313 27 H4 -1.5395 -1.6957 0.0419 H 1 noname 0.0313 28 H5 -0.2825 -0.6750 0.8272 H 1 noname 0.0313 29 H6 2.5511 -4.4004 -2.7441 H 1 noname 0.0625 30 H7 -1.1178 -3.2953 -1.2890 H 1 noname 0.0625 31 H8 4.1838 0.7414 1.6023 H 1 noname 0.0580 32 H9 5.3821 0.0700 0.5491 H 1 noname 0.0580 33 H10 0.2092 -4.7259 -2.5445 H 1 noname 0.0622 34 H11 4.7271 -1.1446 3.2645 H 1 noname 0.0454 35 H12 6.1580 -1.4785 2.2815 H 1 noname 0.0454 36 H13 5.5668 -1.5943 -3.0571 H 1 noname 0.0234 37 H14 4.0197 -1.9820 -3.8471 H 1 noname 0.0234 38 H15 4.1234 -0.6091 -2.7191 H 1 noname 0.0234 39 H16 -1.8026 0.7007 -0.4654 H 1 noname 0.0234 40 H17 -1.3385 -0.1757 -1.9435 H 1 noname 0.0234 41 H18 -0.1263 0.7812 -1.0586 H 1 noname 0.0234 42 H19 2.0685 2.0831 -0.2122 H 1 noname 0.0642 43 H20 0.3635 3.3186 0.9641 H 1 noname 0.0623 44 H21 5.5060 2.3013 3.9884 H 1 noname 0.0394 45 H22 4.3580 0.9686 4.2611 H 1 noname 0.0394 46 H23 4.4749 1.7281 2.6555 H 1 noname 0.0394 47 H24 7.2877 0.9311 4.7935 H 1 noname 0.0394 48 H25 6.1396 -0.4016 5.0661 H 1 noname 0.0394 49 H26 7.5849 -0.6636 4.0607 H 1 noname 0.0394 50 H27 -0.4194 -0.1323 3.2417 H 1 noname 0.0839 51 H28 -0.9817 2.1740 2.6597 H 1 noname 0.0638 @BOND 1 1 5 1 2 1 13 1 3 2 15 1 4 2 20 1 5 2 21 1 6 3 10 1 7 3 22 2 8 4 5 1 9 4 6 2 10 4 7 1 11 5 10 1 12 5 24 1 13 6 8 1 14 6 11 1 15 7 9 1 16 7 12 2 17 8 16 1 18 8 25 1 19 8 26 1 20 9 17 1 21 9 27 1 22 9 28 1 23 10 18 2 24 11 14 2 25 11 29 1 26 12 14 1 27 12 30 1 28 13 15 1 29 13 31 1 30 13 32 1 31 14 33 1 32 15 34 1 33 15 35 1 34 16 36 1 35 16 37 1 36 16 38 1 37 17 39 1 38 17 40 1 39 17 41 1 40 18 19 1 41 18 42 1 42 19 23 2 43 19 43 1 44 20 47 1 45 20 48 1 46 20 49 1 47 21 44 1 48 21 45 1 49 21 46 1 50 22 23 1 51 22 50 1 52 23 51 1 @SUBSTRUCTURE 1 noname 1