@MOLECULE 222658 68 72 1 SMALL USER_CHARGES @ATOM 1 S1 0.2808 1.1273 1.4586 S.3 1 noname -0.0998 2 C1 1.4413 1.9507 0.4747 C.2 1 noname 0.0139 3 C2 -1.3367 1.2073 0.6729 C.3 1 noname -0.0134 4 C3 2.1752 1.2717 -0.5368 C.2 1 noname 0.0592 5 C4 1.7038 3.3271 0.6382 C.2 1 noname 0.0292 6 N1 3.0993 1.9350 -1.2850 N.2 1 noname -0.2275 7 N2 1.9618 -0.0252 -0.8757 N.3 1 noname -0.0869 8 N3 2.6347 3.9193 -0.1679 N.2 1 noname -0.2523 9 C5 3.3606 3.2667 -1.1380 C.2 1 noname 0.0657 10 C6 2.6417 -1.0942 -0.1578 C.3 1 noname 0.0282 11 C7 1.1929 -0.2501 -2.0864 C.3 1 noname 0.0282 12 C8 4.3376 3.8955 -1.9561 C.2 1 noname -0.0182 13 C9 3.1174 -2.2256 -1.1261 C.3 1 noname 0.0599 14 C10 2.0073 -1.1475 -3.0715 C.3 1 noname 0.0599 15 C11 4.5705 5.2972 -1.7637 C.2 1 noname -0.0128 16 C12 5.0800 3.1256 -2.9222 C.2 1 noname -0.0128 17 O1 3.2218 -1.7217 -2.4887 O.3 1 noname -0.3786 18 C13 5.5613 5.9348 -2.5346 C.2 1 noname -0.0220 19 C14 6.0764 3.7595 -3.7060 C.2 1 noname -0.0220 20 C15 6.2955 5.1560 -3.5064 C.2 1 noname -0.0042 21 N4 7.2323 5.7065 -4.3223 N.3 1 noname -0.1236 22 C16 6.9313 6.9207 -4.9777 C.2 1 noname 0.1202 23 O2 5.7317 7.2445 -5.1144 O.2 1 noname -0.2544 24 N5 7.9266 7.7859 -5.4856 N.3 1 noname -0.1232 25 C17 7.5846 9.0465 -5.8561 C.2 1 noname -0.0049 26 C18 8.2043 9.5149 -7.0613 C.2 1 noname -0.0197 27 C19 6.6706 9.8651 -5.0892 C.2 1 noname -0.0197 28 C20 7.9470 10.8518 -7.4801 C.2 1 noname -0.0093 29 C21 6.4107 11.1876 -5.4952 C.2 1 noname -0.0093 30 C22 7.1013 11.6496 -6.6448 C.2 1 noname -0.0108 31 C23 6.8748 13.0860 -6.8555 C.2 1 noname 0.0149 32 O3 5.7699 13.4846 -7.2832 O.2 1 noname -0.2949 33 N6 7.9729 14.0874 -6.5573 N.3 1 noname -0.0648 34 C24 8.0049 15.1054 -7.6477 C.3 1 noname 0.0297 35 C25 9.3348 13.6167 -6.1682 C.3 1 noname 0.0297 36 C26 8.6818 14.5583 -8.9328 C.3 1 noname 0.0600 37 C27 10.2391 13.1634 -7.3680 C.3 1 noname 0.0600 38 O4 9.8272 13.6708 -8.6871 O.3 1 noname -0.3786 39 H1 -2.1112 1.2456 1.4389 H 1 noname 0.0347 40 H2 -1.3952 2.1013 0.0520 H 1 noname 0.0347 41 H3 -1.4831 0.3235 0.0520 H 1 noname 0.0347 42 H4 1.1889 3.9312 1.3851 H 1 noname 0.0853 43 H5 3.5311 -0.6283 0.2665 H 1 noname 0.0459 44 H6 1.8834 -1.5201 0.4991 H 1 noname 0.0459 45 H7 0.3127 -0.8103 -1.7708 H 1 noname 0.0459 46 H8 1.0783 0.7327 -2.5436 H 1 noname 0.0459 47 H9 4.1334 -2.5008 -0.8429 H 1 noname 0.0580 48 H10 2.3363 -2.9852 -1.1597 H 1 noname 0.0580 49 H11 1.3832 -2.0092 -3.3082 H 1 noname 0.0580 50 H12 2.3670 -0.4992 -3.8705 H 1 noname 0.0580 51 H13 3.9986 5.8739 -1.0368 H 1 noname 0.0630 52 H14 4.8874 2.0617 -3.0604 H 1 noname 0.0630 53 H15 5.7537 6.9970 -2.3840 H 1 noname 0.0639 54 H16 6.6539 3.1930 -4.4365 H 1 noname 0.0639 55 H17 8.1167 5.2323 -4.4370 H 1 noname 0.1385 56 H18 8.8904 7.5008 -5.5847 H 1 noname 0.1385 57 H19 8.8575 8.8681 -7.6470 H 1 noname 0.0639 58 H20 6.1735 9.4822 -4.1979 H 1 noname 0.0639 59 H21 8.3785 11.2471 -8.3997 H 1 noname 0.0631 60 H22 5.7117 11.8204 -4.9483 H 1 noname 0.0631 61 H23 6.9614 15.2997 -7.8961 H 1 noname 0.0459 62 H24 8.6357 15.9124 -7.2749 H 1 noname 0.0459 63 H25 9.8144 14.4917 -5.7295 H 1 noname 0.0459 64 H26 9.1569 12.7301 -5.5595 H 1 noname 0.0459 65 H27 7.9461 13.9268 -9.4308 H 1 noname 0.0580 66 H28 9.1056 15.4166 -9.4543 H 1 noname 0.0580 67 H29 11.2227 13.6043 -7.2055 H 1 noname 0.0580 68 H30 10.1337 12.0817 -7.4510 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 17 1 19 15 18 1 20 16 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 38 1 43 3 39 1 44 3 40 1 45 3 41 1 46 5 42 1 47 10 43 1 48 10 44 1 49 11 45 1 50 11 46 1 51 13 47 1 52 13 48 1 53 14 49 1 54 14 50 1 55 15 51 1 56 16 52 1 57 18 53 1 58 19 54 1 59 21 55 1 60 24 56 1 61 26 57 1 62 27 58 1 63 28 59 1 64 29 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 37 67 1 72 37 68 1 @SUBSTRUCTURE 1 noname 1