@MOLECULE 150998 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.0014 -3.1661 -2.4683 O.3 1 noname -0.3786 2 C1 -1.3371 -2.9710 -1.9082 C.3 1 noname 0.0600 3 C2 1.0184 -3.9623 -1.7787 C.3 1 noname 0.0600 4 C3 -1.4291 -3.0112 -0.3483 C.3 1 noname 0.0296 5 C4 0.6223 -4.4844 -0.3669 C.3 1 noname 0.0296 6 N1 -0.2048 -3.4694 0.2650 N.3 1 noname -0.0568 7 C5 0.2484 -2.8334 1.3845 C.2 1 noname 0.0822 8 N2 1.5183 -2.3826 1.3045 N.2 1 noname -0.2687 9 N3 -0.4433 -2.5946 2.5417 N.2 1 noname -0.2607 10 C6 2.1566 -1.7445 2.3057 C.2 1 noname 0.0704 11 C7 0.1606 -1.9231 3.5668 C.2 1 noname 0.1117 12 N4 3.4396 -1.5158 2.0722 N.3 1 noname -0.0794 13 C8 1.4662 -1.4814 3.4829 C.2 1 noname -0.0244 14 N5 -0.2938 -1.5521 4.7573 N.3 1 noname 0.0223 15 C9 3.8193 -0.2527 1.4685 C.3 1 noname 0.0282 16 C10 4.2459 -2.7129 2.1725 C.3 1 noname 0.0282 17 N6 1.8267 -0.8574 4.6032 N.2 1 noname -0.2213 18 C11 0.7223 -0.9021 5.3734 C.2 1 noname -0.0269 19 C12 5.0951 -0.4493 0.5924 C.3 1 noname 0.0599 20 C13 4.7045 -2.9716 0.7085 C.3 1 noname 0.0599 21 C14 0.6330 -0.3385 6.6609 C.2 1 noname 0.0002 22 O2 5.2412 -1.7936 0.0201 O.3 1 noname -0.3786 23 C15 1.7911 0.3361 7.2157 C.2 1 noname 0.0114 24 C16 -0.6163 -0.4520 7.3892 C.2 1 noname 0.0033 25 C17 1.6701 0.8920 8.5140 C.2 1 noname 0.0202 26 C18 -0.6793 0.1228 8.6828 C.2 1 noname 0.0098 27 N7 0.4549 0.7565 9.1695 N.2 1 noname -0.2380 28 C19 2.7902 1.5862 9.1424 C.3 1 noname 0.0355 29 N8 3.1491 0.9064 10.3860 N.3 1 noname -0.3252 30 H1 -1.6082 -1.9601 -2.2127 H 1 noname 0.0580 31 H2 -1.9073 -3.8230 -2.2784 H 1 noname 0.0580 32 H3 1.1455 -4.8402 -2.4121 H 1 noname 0.0580 33 H4 1.8476 -3.2697 -1.6343 H 1 noname 0.0580 34 H5 -1.5451 -1.9853 0.0012 H 1 noname 0.0459 35 H6 -2.1699 -3.7649 -0.0815 H 1 noname 0.0459 36 H7 -0.0177 -5.3577 -0.4929 H 1 noname 0.0459 37 H8 1.5266 -4.5541 0.2376 H 1 noname 0.0459 38 H9 -1.2202 -1.7279 5.1192 H 1 noname 0.1559 39 H10 2.9945 0.0121 0.8068 H 1 noname 0.0459 40 H11 4.0807 0.3999 2.3015 H 1 noname 0.0459 41 H12 5.1156 -2.4590 2.7785 H 1 noname 0.0459 42 H13 3.5803 -3.5177 2.4846 H 1 noname 0.0459 43 H14 4.9882 0.2052 -0.2728 H 1 noname 0.0580 44 H15 5.9535 -0.3404 1.2553 H 1 noname 0.0580 45 H16 5.5444 -3.6645 0.7589 H 1 noname 0.0580 46 H17 3.8126 -3.2367 0.1408 H 1 noname 0.0580 47 H18 2.7305 0.4232 6.6697 H 1 noname 0.0649 48 H19 -1.4879 -0.9576 6.9737 H 1 noname 0.0646 49 H20 -1.5823 0.0783 9.2916 H 1 noname 0.0839 50 H21 3.6415 1.4824 8.4696 H 1 noname 0.0492 51 H22 2.4309 2.5777 9.4177 H 1 noname 0.0492 52 H23 4.1134 0.6716 10.5731 H 1 noname 0.1187 53 H24 2.4326 0.6716 11.0581 H 1 noname 0.1187 @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 2 31 25 28 1 32 26 27 1 33 28 29 1 34 2 30 1 35 2 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 14 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 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 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1