@MOLECULE 50389050 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 6.5061 2.5586 1.7952 O.2 1 noname -0.2904 2 C1 5.2862 2.8294 1.8283 C.2 1 noname 0.0582 3 N1 4.5254 2.7279 0.6952 N.3 1 noname 0.0398 4 C2 4.6815 3.2424 3.0333 C.2 1 noname 0.0684 5 C3 3.1843 3.0014 0.6581 C.2 1 noname -0.0085 6 C4 3.2948 3.5210 2.9525 C.2 1 noname -0.0240 7 N2 2.5905 3.3895 1.7967 N.2 1 noname -0.2270 8 C5 2.3408 2.8967 -0.5264 C.3 1 noname 0.0659 9 N3 2.5741 4.0339 3.9474 N.3 1 noname -0.1067 10 C6 1.2399 1.9577 -0.2875 C.2 1 noname 0.1157 11 C7 1.8822 3.1685 4.8716 C.3 1 noname 0.0281 12 C8 2.2840 5.4360 3.8156 C.3 1 noname 0.0281 13 O2 1.4166 0.6655 0.0796 O.3 1 noname -0.3138 14 N4 -0.0633 2.2766 -0.3992 N.2 1 noname -0.1736 15 C9 0.5004 3.7614 5.3328 C.3 1 noname 0.0599 16 C10 0.7486 5.5822 3.5895 C.3 1 noname 0.0599 17 C11 0.1734 0.1577 0.1900 C.2 1 noname 0.0706 18 C12 -0.7573 1.1671 -0.1105 C.2 1 noname 0.0587 19 O3 -0.1099 4.7165 4.4086 O.3 1 noname -0.3786 20 C13 -0.2418 -1.1521 0.5214 C.2 1 noname 0.0055 21 C14 -2.1745 0.9298 -0.1040 C.2 1 noname 0.0177 22 C15 -1.6336 -1.4351 0.5405 C.2 1 noname -0.0356 23 C16 -3.1260 1.9665 -0.4284 C.2 1 noname -0.0045 24 C17 -2.5723 -0.4099 0.2332 C.2 1 noname -0.0288 25 C18 -2.8705 3.3370 -0.0878 C.2 1 noname 0.0138 26 C19 -4.3637 1.6982 -1.1183 C.2 1 noname -0.0245 27 N5 -3.7840 4.3025 -0.4389 N.2 1 noname -0.2495 28 C20 -5.3101 2.6993 -1.4731 C.2 1 noname -0.0218 29 C21 -4.9590 4.0262 -1.1026 C.2 1 noname 0.0003 30 H1 4.9777 2.4356 -0.1592 H 1 noname 0.1386 31 H2 5.2456 3.3392 3.9609 H 1 noname 0.0708 32 H3 1.8892 3.8779 -0.6723 H 1 noname 0.0431 33 H4 2.9603 2.4599 -1.3097 H 1 noname 0.0431 34 H5 1.6797 2.2635 4.2988 H 1 noname 0.0459 35 H6 2.5327 3.1263 5.7453 H 1 noname 0.0459 36 H7 2.5356 5.8829 4.7774 H 1 noname 0.0459 37 H8 2.7988 5.7620 2.9118 H 1 noname 0.0459 38 H9 -0.2068 2.9325 5.3621 H 1 noname 0.0580 39 H10 0.6907 4.3476 6.2318 H 1 noname 0.0580 40 H11 0.4838 6.5922 3.9021 H 1 noname 0.0580 41 H12 0.5535 5.2595 2.5668 H 1 noname 0.0580 42 H13 0.4918 -1.9235 0.7559 H 1 noname 0.0651 43 H14 -1.9810 -2.4375 0.7907 H 1 noname 0.0623 44 H15 -3.6330 -0.6596 0.2570 H 1 noname 0.0629 45 H16 -1.9716 3.6484 0.4441 H 1 noname 0.0845 46 H17 -4.5998 0.6693 -1.3899 H 1 noname 0.0630 47 H18 -6.2394 2.4659 -1.9926 H 1 noname 0.0638 48 H19 -5.6160 4.8640 -1.3363 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 10 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 18 2 23 18 21 1 24 20 22 2 25 21 23 1 26 21 24 2 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 3 30 1 35 4 31 1 36 8 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 20 42 1 47 22 43 1 48 24 44 1 49 25 45 1 50 26 46 1 51 28 47 1 52 29 48 1 @SUBSTRUCTURE 1 noname 1