@MOLECULE 50094476 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 7.1421 -8.0172 4.0497 O.2 1 noname -0.2904 2 C1 6.2213 -8.4130 3.3028 C.2 1 noname 0.0491 3 N1 5.0915 -7.7004 3.1966 N.3 1 noname -0.0655 4 C2 6.3767 -9.6519 2.5461 C.3 1 noname 0.0722 5 C3 3.9971 -8.1736 2.3071 C.3 1 noname 0.0065 6 C4 4.9356 -6.4388 3.9685 C.3 1 noname 0.0065 7 N2 6.5846 -10.7650 3.4709 N.3 1 noname -0.3010 8 C5 2.5655 -7.6590 2.6632 C.3 1 noname -0.0298 9 C6 3.9106 -5.4223 3.3806 C.3 1 noname -0.0298 10 C7 6.7402 -12.0056 2.7131 C.3 1 noname -0.0131 11 C8 5.4315 -10.8798 4.3623 C.3 1 noname -0.0131 12 C9 2.5602 -6.1263 3.0067 C.3 1 noname 0.0231 13 C10 1.6734 -5.8310 4.1103 C.2 1 noname 0.0887 14 N3 0.5806 -5.0914 3.9877 N.2 1 noname -0.2451 15 N4 1.8843 -6.1771 5.3818 N.2 1 noname -0.1731 16 N5 0.0841 -4.9337 5.1700 N.3 1 noname 0.0327 17 C11 0.8771 -5.5998 6.0294 C.2 1 noname 0.0245 18 C12 -1.0740 -4.1997 5.4989 C.3 1 noname -0.0208 19 C13 0.6124 -5.8171 7.3685 C.2 1 noname 0.0292 20 N6 0.6746 -7.1062 7.8016 N.2 1 noname -0.2019 21 C14 0.1561 -4.8289 8.2741 C.2 1 noname 0.0293 22 C15 0.2743 -7.5497 9.0303 C.2 1 noname 0.0665 23 N7 -0.1974 -5.2464 9.5197 N.2 1 noname -0.2386 24 N8 0.2569 -8.9050 9.2668 N.3 1 noname 0.0559 25 C16 -0.1682 -6.5542 9.9397 C.2 1 noname 0.0705 26 N9 1.0819 -9.7543 8.7164 N.2 1 noname -0.1926 27 C17 -0.5967 -9.6146 10.0319 C.2 1 noname -0.0066 28 N10 -0.5494 -6.8828 11.1816 N.3 1 noname -0.1016 29 N11 0.8630 -10.9842 9.0893 N.2 1 noname -0.1476 30 C18 -0.1769 -10.9654 9.9268 C.2 1 noname 0.0505 31 C19 -1.7264 -9.2498 10.8167 C.2 1 noname -0.0184 32 C20 -0.8254 -12.0192 10.6239 C.2 1 noname 0.0023 33 C21 -2.3965 -10.2953 11.5206 C.2 1 noname -0.0444 34 C22 -1.9496 -11.6490 11.4303 C.2 1 noname -0.0413 35 H1 5.4272 -9.8338 2.0425 H 1 noname 0.0527 36 H2 7.2923 -9.5514 1.9632 H 1 noname 0.0527 37 H3 4.2406 -7.7555 1.3304 H 1 noname 0.0435 38 H4 3.9799 -9.2543 2.4484 H 1 noname 0.0435 39 H5 4.5387 -6.7544 4.9333 H 1 noname 0.0435 40 H6 5.9129 -5.9595 3.9116 H 1 noname 0.0435 41 H7 1.9689 -7.7725 1.7580 H 1 noname 0.0287 42 H8 2.2750 -8.1789 3.5761 H 1 noname 0.0287 43 H9 3.6820 -4.7205 4.1827 H 1 noname 0.0287 44 H10 4.3403 -5.0610 2.4463 H 1 noname 0.0287 45 H11 6.8452 -12.8424 3.4037 H 1 noname 0.0394 46 H12 5.8627 -12.1605 2.0854 H 1 noname 0.0394 47 H13 7.6288 -11.9389 2.0854 H 1 noname 0.0394 48 H14 5.7684 -10.8463 5.3984 H 1 noname 0.0394 49 H15 4.7450 -10.0538 4.1765 H 1 noname 0.0394 50 H16 4.9213 -11.8250 4.1765 H 1 noname 0.0394 51 H17 2.1783 -5.6917 2.0829 H 1 noname 0.0386 52 H18 -1.1700 -4.1389 6.5829 H 1 noname 0.0454 53 H19 -0.9972 -3.1947 5.0840 H 1 noname 0.0454 54 H20 -1.9501 -4.6982 5.0840 H 1 noname 0.0454 55 H21 0.0788 -3.7721 8.0185 H 1 noname 0.0864 56 H22 0.1431 -7.0066 11.9063 H 1 noname 0.1259 57 H23 -1.5292 -7.0066 11.3930 H 1 noname 0.1259 58 H24 -2.0636 -8.2150 10.8761 H 1 noname 0.0643 59 H25 -0.4809 -13.0502 10.5446 H 1 noname 0.0646 60 H26 -3.2632 -10.0562 12.1369 H 1 noname 0.0623 61 H27 -2.4798 -12.4189 11.9909 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 1 26 22 25 2 27 23 25 1 28 24 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 27 30 2 33 27 31 1 34 29 30 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 4 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 10 46 1 51 10 47 1 52 11 48 1 53 11 49 1 54 11 50 1 55 12 51 1 56 18 52 1 57 18 53 1 58 18 54 1 59 21 55 1 60 28 56 1 61 28 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1