@MOLECULE 227480 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.1504 -3.5013 -2.5315 O.3 1 noname -0.3783 2 C1 -0.8781 -2.5563 -2.1114 C.3 1 noname 0.0625 3 C2 0.4002 -4.6819 -1.7055 C.3 1 noname 0.0600 4 C3 -0.7687 -2.1664 -0.5986 C.3 1 noname 0.0380 5 C4 0.0265 -4.5483 -0.1945 C.3 1 noname 0.0299 6 N1 -0.0022 -3.1333 0.1757 N.3 1 noname -0.0548 7 C5 -2.1888 -1.9581 -0.0511 C.3 1 noname -0.0468 8 C6 0.8701 -2.6746 1.1382 C.2 1 noname 0.0835 9 N2 2.1384 -3.1555 1.0538 N.2 1 noname -0.2678 10 N3 0.6004 -1.7380 2.1129 N.2 1 noname -0.2582 11 C7 3.1716 -2.7833 1.8394 C.2 1 noname 0.0717 12 C8 1.5872 -1.3519 2.9719 C.2 1 noname 0.1213 13 N4 4.3997 -3.2649 1.4809 N.3 1 noname -0.0773 14 C9 2.8797 -1.8551 2.8651 C.2 1 noname -0.0220 15 N5 1.5823 -0.4887 3.9947 N.3 1 noname 0.0322 16 C10 4.9753 -4.4265 2.1305 C.3 1 noname 0.0366 17 C11 5.0205 -2.6726 0.3102 C.3 1 noname 0.0285 18 N6 3.6509 -1.2920 3.8014 N.2 1 noname -0.2094 19 C12 2.8413 -0.4685 4.4830 C.2 1 noname -0.0165 20 C13 5.5711 -5.4497 1.1052 C.3 1 noname 0.0625 21 C14 6.0918 -3.9906 3.0994 C.3 1 noname -0.0469 22 C15 5.2017 -3.7609 -0.7854 C.3 1 noname 0.0599 23 C16 3.2396 0.3190 5.5638 C.2 1 noname 0.0330 24 O2 5.3507 -5.1340 -0.3083 O.3 1 noname -0.3783 25 N7 4.5631 0.2700 5.9904 N.2 1 noname -0.2316 26 C17 2.2862 1.1558 6.2096 C.2 1 noname -0.0030 27 C18 5.0305 1.0189 7.0520 C.2 1 noname 0.0043 28 C19 2.7405 1.9403 7.3087 C.2 1 noname -0.0334 29 C20 4.1072 1.8759 7.7327 C.2 1 noname -0.0254 30 H1 -0.6808 -1.6564 -2.6939 H 1 noname 0.0582 31 H2 -1.8171 -3.0944 -2.2410 H 1 noname 0.0582 32 H3 -0.2584 -5.4425 -2.1250 H 1 noname 0.0580 33 H4 1.4814 -4.8124 -1.7505 H 1 noname 0.0580 34 H5 -0.1713 -1.2670 -0.4490 H 1 noname 0.0493 35 H6 -0.9956 -4.9058 -0.0691 H 1 noname 0.0459 36 H7 0.8336 -4.9890 0.3906 H 1 noname 0.0459 37 H8 -2.1623 -1.9620 1.0386 H 1 noname 0.0247 38 H9 -2.5768 -1.0018 -0.4017 H 1 noname 0.0247 39 H10 -2.8350 -2.7629 -0.4017 H 1 noname 0.0247 40 H11 0.7897 0.0400 4.3299 H 1 noname 0.1559 41 H12 4.1245 -4.8565 2.6590 H 1 noname 0.0492 42 H13 4.3054 -1.9382 -0.0606 H 1 noname 0.0459 43 H14 6.0112 -2.3534 0.6339 H 1 noname 0.0459 44 H15 6.6546 -5.4138 1.2192 H 1 noname 0.0582 45 H16 5.0384 -6.3891 1.2533 H 1 noname 0.0582 46 H17 5.7532 -4.1228 4.1270 H 1 noname 0.0247 47 H18 6.9796 -4.5994 2.9282 H 1 noname 0.0247 48 H19 6.3322 -2.9413 2.9282 H 1 noname 0.0247 49 H20 4.2766 -3.7793 -1.3616 H 1 noname 0.0580 50 H21 6.1486 -3.5483 -1.2815 H 1 noname 0.0580 51 H22 1.2493 1.1943 5.8757 H 1 noname 0.0646 52 H23 6.0789 0.9374 7.3392 H 1 noname 0.0839 53 H24 2.0388 2.5932 7.8278 H 1 noname 0.0623 54 H25 4.4452 2.4800 8.5746 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 15 1 16 12 14 1 17 16 13 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 19 2 25 19 23 1 26 20 24 1 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 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 5 35 1 40 5 36 1 41 7 37 1 42 7 38 1 43 7 39 1 44 15 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 29 54 1 @SUBSTRUCTURE 1 noname 1