@MOLECULE 91617781 63 66 1 SMALL USER_CHARGES @ATOM 1 P1 -12.0222 3.3099 -1.1336 P 1 noname 0.0686 2 P2 -13.8824 1.4387 -1.4418 P 1 noname 0.1090 3 P3 -16.0961 1.7092 -0.0362 P 1 noname 0.0637 4 O1 -9.8372 0.3858 1.0600 O.3 1 noname -0.3483 5 O2 -6.3379 0.1780 1.5224 O.3 1 noname -0.1992 6 O3 -7.5112 2.3728 2.5717 O.3 1 noname -0.3873 7 O4 -11.4699 2.4669 0.0854 O.3 1 noname -0.1455 8 O5 -5.2365 1.2355 -0.0694 O.2 1 noname -0.2566 9 O6 -13.5730 2.9896 -1.2234 O.3 1 noname -0.0201 10 O7 -11.3701 2.8552 -2.5067 O.3 1 noname -0.1575 11 O8 -11.8216 4.7472 -0.9152 O.2 1 noname -0.1855 12 O9 -9.2327 -6.1328 0.2574 O.2 1 noname -0.2483 13 O10 -15.4614 1.2543 -1.4242 O.3 1 noname -0.0210 14 O11 -13.2617 0.5643 -0.2719 O.3 1 noname -0.1517 15 O12 -13.3460 0.9771 -2.7258 O.2 1 noname -0.1763 16 O13 -17.6563 1.4829 -0.1365 O.3 1 noname -0.1584 17 O14 -15.8600 3.2588 0.1897 O.3 1 noname -0.1584 18 O15 -15.5611 0.9344 1.0885 O.2 1 noname -0.1869 19 N1 -8.5701 -1.7111 0.8971 N.3 1 noname 0.0143 20 N2 -7.8828 -3.5727 -0.1803 N.2 1 noname -0.2102 21 N3 -10.4008 -2.7734 2.1352 N.3 1 noname 0.0710 22 N4 -10.6282 -5.0881 1.7134 N.2 1 noname -0.1643 23 N5 -2.3250 1.3288 -0.2183 N.3 1 noname -0.1357 24 C1 -7.5694 0.5550 0.9279 C.3 1 noname 0.1392 25 C2 -7.9701 1.9831 1.2793 C.3 1 noname 0.1136 26 C3 -8.6625 -0.3621 1.4371 C.3 1 noname 0.1587 27 C4 -9.5000 1.7907 1.2480 C.3 1 noname 0.1130 28 C5 -10.0765 2.6165 0.1044 C.3 1 noname 0.0915 29 C6 -9.3594 -2.7332 1.2646 C.2 1 noname 0.0082 30 C7 -7.6773 -2.2561 0.0147 C.2 1 noname -0.0356 31 C8 -8.9260 -3.8770 0.5992 C.2 1 noname 0.0587 32 C9 -5.1685 0.6269 1.0096 C.2 1 noname 0.0903 33 C10 -9.5898 -5.0834 0.8360 C.2 1 noname 0.1389 34 C11 -3.9150 0.3914 1.6118 C.2 1 noname -0.0179 35 C12 -11.0308 -3.9554 2.3571 C.2 1 noname 0.0169 36 C13 -2.6606 0.7402 0.9930 C.2 1 noname 0.0171 37 C14 -3.8982 -0.2216 2.9063 C.2 1 noname -0.0097 38 C15 -1.4664 0.4564 1.6957 C.2 1 noname -0.0526 39 C16 -2.6877 -0.4861 3.5732 C.2 1 noname -0.0753 40 C17 -1.4669 -0.1475 2.9677 C.2 1 noname -0.0381 41 C18 -2.9570 1.8497 -1.3872 C.3 1 noname -0.0115 42 H1 -7.5739 0.4474 -0.1722 H 1 noname 0.0684 43 H2 -7.5439 2.6932 0.5478 H 1 noname 0.0658 44 H3 -8.5808 -0.4360 2.5356 H 1 noname 0.0853 45 H4 -9.9263 2.1468 2.1905 H 1 noname 0.0657 46 H5 -9.8258 3.6669 0.2524 H 1 noname 0.0605 47 H6 -9.6689 2.3014 -0.8562 H 1 noname 0.0605 48 H7 -7.7911 3.2942 2.7536 H 1 noname 0.2106 49 H8 -6.9110 -1.7647 -0.4610 H 1 noname 0.1016 50 H9 -10.6818 -1.9651 2.5914 H 1 noname 0.0659 51 H10 -11.8051 -3.9946 3.0102 H 1 noname 0.0841 52 H11 -4.7658 -0.4898 3.4007 H 1 noname 0.0631 53 H12 -11.7348 3.3976 -3.2369 H 1 noname 0.2283 54 H13 -0.5523 0.6881 1.2869 H 1 noname 0.0639 55 H14 -2.6913 -0.9253 4.4999 H 1 noname 0.0622 56 H15 -1.3822 1.1867 -0.3967 H 1 noname 0.1278 57 H16 -0.5734 -0.3385 3.4484 H 1 noname 0.0623 58 H17 -2.1977 2.2140 -2.0792 H 1 noname 0.0395 59 H18 -3.6177 2.6704 -1.1079 H 1 noname 0.0395 60 H19 -3.5384 1.0626 -1.8673 H 1 noname 0.0395 61 H20 -13.4645 -0.3817 -0.4281 H 1 noname 0.2283 62 H21 -16.2821 3.7629 -0.5370 H 1 noname 0.2283 63 H22 -17.8388 0.5346 -0.3038 H 1 noname 0.2283 @BOND 1 1 7 1 2 1 9 1 3 1 10 1 4 1 11 2 5 2 9 1 6 2 13 1 7 2 14 1 8 2 15 2 9 3 13 1 10 3 16 1 11 3 17 1 12 3 18 2 13 4 26 1 14 4 27 1 15 24 5 1 16 5 32 1 17 25 6 1 18 6 48 1 19 7 28 1 20 8 32 2 21 10 53 1 22 12 33 2 23 14 61 1 24 16 63 1 25 17 62 1 26 26 19 1 27 19 29 1 28 19 30 1 29 20 30 2 30 20 31 1 31 21 29 1 32 21 35 1 33 21 50 1 34 22 33 1 35 22 35 2 36 23 36 1 37 23 41 1 38 23 56 1 39 24 25 1 40 24 26 1 41 24 42 1 42 25 27 1 43 25 43 1 44 26 44 1 45 27 28 1 46 27 45 1 47 28 46 1 48 28 47 1 49 29 31 2 50 30 49 1 51 31 33 1 52 32 34 1 53 34 36 1 54 34 37 2 55 35 51 1 56 36 38 2 57 37 39 1 58 37 52 1 59 38 40 1 60 38 54 1 61 39 40 2 62 39 55 1 63 40 57 1 64 41 58 1 65 41 59 1 66 41 60 1 @SUBSTRUCTURE 1 noname 1