@MOLECULE 150989 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 0.0332 -3.0674 -2.4937 O.3 1 noname -0.3786 2 C1 -1.2007 -2.4735 -1.9759 C.3 1 noname 0.0600 3 C2 0.7593 -4.1090 -1.7655 C.3 1 noname 0.0600 4 C3 -1.3431 -2.4676 -0.4174 C.3 1 noname 0.0296 5 C4 0.1664 -4.4917 -0.3782 C.3 1 noname 0.0296 6 N1 -0.3376 -3.2752 0.2357 N.3 1 noname -0.0569 7 C5 0.2448 -2.8234 1.3872 C.2 1 noname 0.0787 8 N2 1.5903 -2.8363 1.3879 N.2 1 noname -0.2801 9 N3 -0.3824 -2.3408 2.5012 N.2 1 noname -0.2710 10 C6 2.3546 -2.3811 2.3952 C.2 1 noname 0.0388 11 C7 0.3542 -1.8766 3.5634 C.2 1 noname 0.0856 12 N4 3.6485 -2.4041 2.1394 N.3 1 noname -0.0892 13 C8 1.7396 -1.8630 3.5370 C.2 1 noname -0.0685 14 N5 -0.0308 -1.3650 4.7371 N.3 1 noname 0.0060 15 C9 4.4131 -3.5770 2.5167 C.3 1 noname 0.0281 16 C10 4.0353 -1.3500 1.2315 C.3 1 noname 0.0281 17 C11 2.2326 -1.2955 4.7080 C.2 1 noname -0.0200 18 C12 1.0745 -1.0088 5.4315 C.2 1 noname -0.0846 19 C13 5.5895 -3.7438 1.5194 C.3 1 noname 0.0599 20 C14 4.4419 -2.1455 -0.0440 C.3 1 noname 0.0599 21 C15 1.0583 -0.4338 6.6969 C.2 1 noname -0.0251 22 O2 5.3648 -3.2573 0.1722 O.3 1 noname -0.3786 23 C16 -0.0116 0.3648 7.0838 C.2 1 noname -0.0170 24 C17 2.1121 -0.6573 7.5753 C.2 1 noname -0.0572 25 C18 -0.0277 0.9397 8.3492 C.2 1 noname 0.0037 26 C19 2.0960 -0.0823 8.8407 C.2 1 noname -0.0468 27 O3 -1.0668 1.7153 8.7251 O.3 1 noname -0.2855 28 C20 1.0261 0.7162 9.2277 C.2 1 noname -0.0331 29 H1 -1.1470 -1.4314 -2.2910 H 1 noname 0.0580 30 H2 -1.9892 -3.1196 -2.3616 H 1 noname 0.0580 31 H3 0.6694 -4.9916 -2.3988 H 1 noname 0.0580 32 H4 1.7395 -3.6710 -1.5770 H 1 noname 0.0580 33 H5 -1.1464 -1.4523 -0.0732 H 1 noname 0.0459 34 H6 -2.2877 -2.9530 -0.1718 H 1 noname 0.0459 35 H7 -0.7029 -5.1286 -0.5417 H 1 noname 0.0459 36 H8 0.9814 -4.8349 0.2591 H 1 noname 0.0459 37 H9 -0.9876 -1.2652 5.0447 H 1 noname 0.1543 38 H10 4.8309 -3.3557 3.4988 H 1 noname 0.0459 39 H11 3.7391 -4.4242 2.3894 H 1 noname 0.0459 40 H12 3.1417 -0.7622 1.0214 H 1 noname 0.0459 41 H13 4.9173 -0.8687 1.6540 H 1 noname 0.0459 42 H14 3.2708 -1.1191 4.9894 H 1 noname 0.0651 43 H15 6.4037 -3.1211 1.8903 H 1 noname 0.0580 44 H16 5.7389 -4.8156 1.3893 H 1 noname 0.0580 45 H17 3.5355 -2.6205 -0.4193 H 1 noname 0.0580 46 H18 4.9989 -1.4563 -0.6788 H 1 noname 0.0580 47 H19 -0.8379 0.5401 6.3950 H 1 noname 0.0657 48 H20 2.9511 -1.2835 7.2719 H 1 noname 0.0629 49 H21 2.9224 -0.2576 9.5296 H 1 noname 0.0623 50 H22 -1.1112 1.7484 9.6835 H 1 noname 0.2181 51 H23 1.0135 1.1671 10.2200 H 1 noname 0.0650 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 18 2 23 18 21 1 24 19 22 1 25 20 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 1 31 25 28 2 32 26 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 17 42 1 47 19 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 23 47 1 52 24 48 1 53 26 49 1 54 27 50 1 55 28 51 1 @SUBSTRUCTURE 1 noname 1