@MOLECULE 127490 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2497 -1.7413 -0.4884 O.2 1 noname -0.2509 2 C1 -0.4034 -0.8909 -1.3915 C.2 1 noname 0.1314 3 N1 0.3633 -0.8136 -2.5137 N.3 1 noname -0.0966 4 N2 -1.3496 0.0683 -1.3808 N.3 1 noname -0.1028 5 C2 -0.1192 0.2257 -3.2275 C.2 1 noname 0.0661 6 C3 1.4614 -1.6707 -2.9160 C.3 1 noname 0.0238 7 C4 -1.1671 0.7862 -2.4922 C.2 1 noname 0.0538 8 C5 -2.3353 0.2733 -0.3936 C.3 1 noname 0.0008 9 C6 0.2333 0.7663 -4.4839 C.2 1 noname 0.0542 10 C7 2.8755 -1.0344 -2.6395 C.3 1 noname -0.0341 11 C8 1.3057 -3.1952 -2.5762 C.3 1 noname -0.0341 12 C9 -1.8492 1.9398 -2.9211 C.2 1 noname 0.0380 13 N3 1.1506 0.2274 -5.3366 N.2 1 noname -0.2174 14 C10 -0.4644 1.9465 -4.8920 C.2 1 noname 0.0271 15 C11 3.9875 -2.0020 -2.1259 C.3 1 noname -0.0255 16 C12 2.0097 -3.5679 -1.2417 C.3 1 noname -0.0255 17 N4 -1.4438 2.4780 -4.1084 N.2 1 noname -0.2298 18 C13 1.4406 0.7717 -6.5710 C.2 1 noname 0.0259 19 C14 -0.1801 2.5634 -6.1284 C.2 1 noname 0.0048 20 C15 3.5020 -3.1149 -1.1376 C.3 1 noname 0.0542 21 C16 2.3873 0.1341 -7.4304 C.2 1 noname -0.0180 22 C17 0.7751 1.9741 -6.9684 C.2 1 noname -0.0024 23 O2 4.3281 -4.2611 -1.3003 O.3 1 noname -0.3930 24 C18 3.4638 -0.6165 -6.8741 C.2 1 noname 0.0264 25 C19 2.2518 0.1747 -8.8608 C.2 1 noname 0.0070 26 N5 4.3874 -1.2092 -7.6981 N.2 1 noname -0.2340 27 C20 3.1502 -0.5448 -9.6476 C.2 1 noname 0.0193 28 C21 4.2432 -1.1384 -9.0500 C.2 1 noname 0.0893 29 C22 3.1815 -0.8278 -10.9960 C.2 1 noname 0.0302 30 N6 4.9551 -1.6870 -10.0307 N.3 1 noname 0.0152 31 N7 4.3068 -1.5455 -11.1602 N.2 1 noname -0.3000 32 H1 1.2920 -1.6379 -3.9922 H 1 noname 0.0476 33 H2 -1.8848 0.1796 0.5945 H 1 noname 0.0404 34 H3 -2.7603 1.2707 -0.5061 H 1 noname 0.0404 35 H4 -3.1227 -0.4720 -0.5061 H 1 noname 0.0404 36 H5 3.2303 -0.6842 -3.6088 H 1 noname 0.0284 37 H6 2.7202 -0.3246 -1.8271 H 1 noname 0.0284 38 H7 0.2417 -3.3678 -2.4145 H 1 noname 0.0284 39 H8 1.8336 -3.7408 -3.3584 H 1 noname 0.0284 40 H9 -2.6602 2.3987 -2.3556 H 1 noname 0.0857 41 H10 4.3437 -2.5308 -3.0100 H 1 noname 0.0293 42 H11 4.6723 -1.3786 -1.5510 H 1 noname 0.0293 43 H12 1.4782 -3.0146 -0.4674 H 1 noname 0.0293 44 H13 2.0292 -4.6575 -1.2169 H 1 noname 0.0293 45 H14 -0.6893 3.4790 -6.4293 H 1 noname 0.0646 46 H15 3.6471 -2.7245 -0.1303 H 1 noname 0.0600 47 H16 0.9989 2.4478 -7.9243 H 1 noname 0.0646 48 H17 4.5745 -4.6030 -0.4378 H 1 noname 0.2104 49 H18 3.5831 -0.7395 -5.7977 H 1 noname 0.0847 50 H19 1.4668 0.7518 -9.3495 H 1 noname 0.0638 51 H20 2.4673 -0.5441 -11.7691 H 1 noname 0.0863 52 H21 5.8515 -2.1419 -9.9326 H 1 noname 0.1771 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 29 1 33 27 28 1 34 28 30 1 35 29 31 2 36 30 31 1 37 6 32 1 38 8 33 1 39 8 34 1 40 8 35 1 41 10 36 1 42 10 37 1 43 11 38 1 44 11 39 1 45 12 40 1 46 15 41 1 47 15 42 1 48 16 43 1 49 16 44 1 50 19 45 1 51 20 46 1 52 22 47 1 53 23 48 1 54 24 49 1 55 25 50 1 56 29 51 1 57 30 52 1 @SUBSTRUCTURE 1 noname 1