@MOLECULE 50349627 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 -7.7699 -1.9268 3.1831 O.2 1 noname -0.2544 2 C1 -7.9836 -3.1583 3.1641 C.2 1 noname 0.1202 3 N1 -7.1678 -3.9685 2.3344 N.3 1 noname -0.1234 4 N2 -9.0250 -3.6691 3.9702 N.3 1 noname -0.1232 5 C2 -6.4136 -3.3878 1.3556 C.2 1 noname -0.0020 6 C3 -9.9201 -2.8230 4.5662 C.2 1 noname -0.0049 7 C4 -6.9490 -2.3505 0.5147 C.2 1 noname -0.0215 8 C5 -5.0609 -3.8485 1.2495 C.2 1 noname -0.0215 9 C6 -10.3475 -3.2124 5.8733 C.2 1 noname -0.0197 10 C7 -10.4002 -1.6372 3.9053 C.2 1 noname -0.0197 11 C8 -6.0932 -1.7341 -0.4174 C.2 1 noname -0.0104 12 C9 -4.2060 -3.2219 0.2980 C.2 1 noname -0.0104 13 C10 -11.3018 -2.3996 6.5402 C.2 1 noname -0.0094 14 C11 -11.3474 -0.8170 4.5487 C.2 1 noname -0.0094 15 C12 -4.7271 -2.1612 -0.5253 C.2 1 noname -0.0177 16 C13 -11.7916 -1.2341 5.8403 C.2 1 noname -0.0108 17 C14 -3.9074 -1.5162 -1.5058 C.2 1 noname 0.0920 18 C15 -12.8561 -0.3828 6.3846 C.2 1 noname 0.0145 19 N3 -2.6133 -1.8651 -1.7842 N.2 1 noname -0.2025 20 N4 -4.4503 -0.5061 -2.2397 N.2 1 noname -0.2210 21 O2 -12.5884 0.7215 6.9054 O.2 1 noname -0.2950 22 N5 -14.2770 -0.8705 6.3011 N.3 1 noname -0.0662 23 C16 -1.8830 -1.2431 -2.7552 C.2 1 noname 0.1324 24 C17 -3.7749 0.1303 -3.2267 C.2 1 noname 0.1089 25 C18 -15.0200 -0.5212 7.5514 C.3 1 noname 0.0189 26 C19 -14.6198 -2.3061 5.9469 C.3 1 noname 0.0189 27 O3 -0.6062 -1.6041 -3.0042 O.3 1 noname -0.2021 28 N6 -2.4833 -0.2451 -3.4665 N.2 1 noname -0.1893 29 N7 -4.4554 1.0957 -3.9156 N.3 1 noname -0.0525 30 C20 -14.6142 -1.4199 8.7940 C.3 1 noname 0.0113 31 C21 -14.3739 -3.3618 7.0721 C.3 1 noname 0.0113 32 C22 0.2700 -0.8338 -2.1947 C.3 1 noname 0.0619 33 C23 -3.8969 2.4319 -4.0262 C.3 1 noname 0.0296 34 C24 -5.8070 0.8016 -4.3780 C.3 1 noname 0.0296 35 N8 -14.5554 -2.8736 8.4758 N.3 1 noname -0.3037 36 C25 1.7170 -1.2429 -2.4770 C.3 1 noname -0.0383 37 C26 0.0879 0.6510 -2.5160 C.3 1 noname -0.0383 38 C27 -4.9796 3.5211 -3.7157 C.3 1 noname 0.0600 39 C28 -6.8021 1.8490 -3.7789 C.3 1 noname 0.0600 40 C29 -13.5791 -3.5243 9.3481 C.3 1 noname -0.0132 41 O4 -6.1348 2.9248 -3.0530 O.3 1 noname -0.3786 42 H1 -7.1234 -4.9718 2.4421 H 1 noname 0.1385 43 H2 -9.1321 -4.6616 4.1240 H 1 noname 0.1385 44 H3 -7.9903 -2.0355 0.5829 H 1 noname 0.0639 45 H4 -4.6903 -4.6577 1.8788 H 1 noname 0.0639 46 H5 -9.9542 -4.1097 6.3511 H 1 noname 0.0639 47 H6 -10.0448 -1.3590 2.9131 H 1 noname 0.0639 48 H7 -6.4839 -0.9355 -1.0481 H 1 noname 0.0630 49 H8 -3.1706 -3.5486 0.2015 H 1 noname 0.0630 50 H9 -11.6426 -2.6582 7.5428 H 1 noname 0.0631 51 H10 -11.7167 0.0914 4.0728 H 1 noname 0.0631 52 H11 -14.7144 0.4994 7.7817 H 1 noname 0.0449 53 H12 -16.0638 -0.7399 7.3260 H 1 noname 0.0449 54 H13 -15.6955 -2.3006 5.7705 H 1 noname 0.0449 55 H14 -13.9362 -2.5647 5.1383 H 1 noname 0.0449 56 H15 -13.5921 -1.1533 9.0630 H 1 noname 0.0443 57 H16 -15.4128 -1.3292 9.5303 H 1 noname 0.0443 58 H17 -15.1414 -4.1256 6.9467 H 1 noname 0.0443 59 H18 -13.3200 -3.6330 7.0108 H 1 noname 0.0443 60 H19 -0.0131 -1.0561 -1.1659 H 1 noname 0.0603 61 H20 -3.1366 2.4867 -3.2471 H 1 noname 0.0459 62 H21 -3.6125 2.5343 -5.0735 H 1 noname 0.0459 63 H22 -5.7829 0.9406 -5.4588 H 1 noname 0.0459 64 H23 -6.0534 -0.1741 -3.9593 H 1 noname 0.0459 65 H24 2.2430 -1.3916 -1.5339 H 1 noname 0.0257 66 H25 1.7273 -2.1707 -3.0490 H 1 noname 0.0257 67 H26 2.2115 -0.4579 -3.0490 H 1 noname 0.0257 68 H27 0.0184 1.2177 -1.5875 H 1 noname 0.0257 69 H28 0.9411 1.0048 -3.0946 H 1 noname 0.0257 70 H29 -0.8256 0.7882 -3.0946 H 1 noname 0.0257 71 H30 -4.5564 4.2124 -2.9870 H 1 noname 0.0580 72 H31 -5.3569 3.8958 -4.6672 H 1 noname 0.0580 73 H32 -7.2933 2.3444 -4.6164 H 1 noname 0.0580 74 H33 -7.3975 1.3349 -3.0244 H 1 noname 0.0580 75 H34 -13.8467 -3.3460 10.3896 H 1 noname 0.0394 76 H35 -13.5749 -4.5966 9.1525 H 1 noname 0.0394 77 H36 -12.5878 -3.1154 9.1525 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 1 33 26 31 1 34 27 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 35 40 1 44 38 41 1 45 39 41 1 46 3 42 1 47 4 43 1 48 7 44 1 49 8 45 1 50 9 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 13 50 1 55 14 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 36 65 1 70 36 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 39 73 1 78 39 74 1 79 40 75 1 80 40 76 1 81 40 77 1 @SUBSTRUCTURE 1 noname 1