@MOLECULE 174548 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 8.0081 5.7187 4.0847 O.2 1 noname -0.2862 2 C1 6.7889 5.7032 3.8097 C.2 1 noname 0.0553 3 N1 6.1153 4.5448 3.8158 N.3 1 noname -0.0608 4 C2 6.0986 6.9473 3.4818 C.3 1 noname 0.1200 5 C3 6.7792 3.3416 3.5004 C.3 1 noname 0.0306 6 C4 4.7426 4.5292 4.1377 C.3 1 noname -0.0053 7 O2 6.7008 7.5355 2.3382 O.3 1 noname -0.3753 8 C5 5.8352 2.2304 3.5766 C.2 1 noname -0.0382 9 C6 6.0294 8.7454 2.0193 C.3 1 noname 0.0362 10 C7 5.1095 1.8742 2.3964 C.2 1 noname -0.0441 11 C8 5.6833 1.5538 4.8271 C.2 1 noname -0.0441 12 C9 4.1834 0.7938 2.4793 C.2 1 noname -0.0311 13 C10 4.7580 0.4728 4.8893 C.2 1 noname -0.0311 14 C11 3.9903 0.0847 3.7233 C.2 1 noname -0.0290 15 C12 3.0158 -0.9590 3.7586 C.2 1 noname 0.0303 16 N2 2.7157 -1.6686 2.6110 N.2 1 noname -0.2032 17 C13 2.2845 -1.2550 4.9567 C.2 1 noname -0.0091 18 C14 1.7588 -2.6311 2.5341 C.2 1 noname 0.0515 19 C15 1.3112 -2.2511 4.9374 C.2 1 noname -0.0133 20 N3 1.4433 -3.2560 1.3572 N.2 1 noname -0.2299 21 C16 1.0528 -2.9446 3.7263 C.2 1 noname -0.0106 22 C17 0.4674 -4.2163 1.2819 C.2 1 noname 0.0954 23 C18 0.0727 -3.9424 3.6076 C.2 1 noname 0.0567 24 N4 -0.1685 -4.5256 2.4251 N.2 1 noname -0.2366 25 N5 0.0192 -4.8901 0.1757 N.3 1 noname -0.0528 26 N6 -0.7593 -4.2992 4.5614 N.3 1 noname -0.0852 27 C19 -0.2431 -4.1564 -1.0499 C.3 1 noname 0.0380 28 C20 -0.3619 -6.2975 0.3017 C.3 1 noname 0.0299 29 C21 -0.4155 -5.3531 5.4668 C.3 1 noname 0.0365 30 C22 -2.0527 -3.7098 4.4614 C.3 1 noname 0.0284 31 C23 -1.6208 -4.5378 -1.6848 C.3 1 noname 0.0625 32 C24 0.8381 -4.3965 -2.1162 C.3 1 noname -0.0468 33 C25 -1.8541 -6.4944 -0.1008 C.3 1 noname 0.0600 34 C26 -1.6754 -6.1935 5.8865 C.3 1 noname 0.0625 35 C27 0.2405 -4.7594 6.7150 C.3 1 noname -0.0469 36 C28 -3.0651 -4.8784 4.2120 C.3 1 noname 0.0599 37 O3 -2.4605 -5.3965 -0.8529 O.3 1 noname -0.3783 38 O4 -2.8290 -6.1148 4.9779 O.3 1 noname -0.3783 39 H1 5.0811 6.6856 3.1913 H 1 noname 0.0664 40 H2 6.2690 7.6388 4.3070 H 1 noname 0.0664 41 H3 7.0929 3.4315 2.4604 H 1 noname 0.0486 42 H4 7.5230 3.1911 4.2829 H 1 noname 0.0486 43 H5 4.6235 4.5278 5.2212 H 1 noname 0.0399 44 H6 4.2615 5.4137 3.7204 H 1 noname 0.0399 45 H7 4.2818 3.6339 3.7204 H 1 noname 0.0399 46 H8 5.7457 9.2568 2.9391 H 1 noname 0.0529 47 H9 6.6919 9.3859 1.4370 H 1 noname 0.0529 48 H10 5.1354 8.5223 1.4370 H 1 noname 0.0529 49 H11 5.2582 2.4113 1.4596 H 1 noname 0.0626 50 H12 6.2551 1.8527 5.7056 H 1 noname 0.0626 51 H13 3.6216 0.5092 1.5897 H 1 noname 0.0629 52 H14 4.6370 -0.0594 5.8328 H 1 noname 0.0629 53 H15 2.4696 -0.7196 5.8879 H 1 noname 0.0645 54 H16 0.7632 -2.4828 5.8507 H 1 noname 0.0632 55 H17 -0.2173 -3.1282 -0.6891 H 1 noname 0.0493 56 H18 0.2501 -6.8305 -0.4260 H 1 noname 0.0459 57 H19 -0.2722 -6.5289 1.3630 H 1 noname 0.0459 58 H20 0.2921 -5.9557 4.8973 H 1 noname 0.0492 59 H21 -2.2550 -3.2712 5.4385 H 1 noname 0.0459 60 H22 -2.0217 -3.0758 3.5753 H 1 noname 0.0459 61 H23 -2.1926 -3.6149 -1.7817 H 1 noname 0.0582 62 H24 -1.4081 -5.1423 -2.5665 H 1 noname 0.0582 63 H25 1.7894 -4.6077 -1.6279 H 1 noname 0.0247 64 H26 0.5528 -5.2448 -2.7384 H 1 noname 0.0247 65 H27 0.9386 -3.5071 -2.7384 H 1 noname 0.0247 66 H28 -1.8830 -7.3376 -0.7910 H 1 noname 0.0580 67 H29 -2.4259 -6.5293 0.8265 H 1 noname 0.0580 68 H30 -1.3797 -7.2420 5.8489 H 1 noname 0.0582 69 H31 -2.0426 -5.7640 6.8186 H 1 noname 0.0582 70 H32 0.5818 -5.5656 7.3644 H 1 noname 0.0247 71 H33 1.0914 -4.1449 6.4209 H 1 noname 0.0247 72 H34 -0.4842 -4.1449 7.2490 H 1 noname 0.0247 73 H35 -4.0357 -4.5291 4.5643 H 1 noname 0.0580 74 H36 -2.9396 -5.1818 3.1727 H 1 noname 0.0580 @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 7 9 1 9 8 10 2 10 8 11 1 11 10 12 1 12 11 13 2 13 12 14 2 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 4 39 1 44 4 40 1 45 5 41 1 46 5 42 1 47 6 43 1 48 6 44 1 49 6 45 1 50 9 46 1 51 9 47 1 52 9 48 1 53 10 49 1 54 11 50 1 55 12 51 1 56 13 52 1 57 17 53 1 58 19 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 76 35 72 1 77 36 73 1 78 36 74 1 @SUBSTRUCTURE 1 noname 1