@MOLECULE 50316258 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 0.9161 -1.5536 4.6409 O.2 1 noname -0.2522 2 C1 2.1004 -1.4840 5.0349 C.2 1 noname 0.0503 3 O2 2.8737 -2.5905 5.0474 O.3 1 noname -0.2025 4 N1 2.6023 -0.3111 5.4448 N.3 1 noname -0.0285 5 C2 2.6513 -3.6229 4.0982 C.3 1 noname 0.0467 6 C3 4.0253 -0.2389 5.9158 C.3 1 noname 0.0099 7 C4 1.7341 0.9122 5.4267 C.3 1 noname 0.0099 8 C5 4.3402 0.9467 6.8652 C.3 1 noname -0.0190 9 C6 2.5239 2.2449 5.3631 C.3 1 noname -0.0190 10 C7 3.6106 2.2837 6.4869 C.3 1 noname 0.0498 11 N2 3.1548 2.9259 7.6812 N.3 1 noname 0.0477 12 N3 1.9440 2.9297 8.1760 N.2 1 noname -0.2883 13 C8 3.9613 3.6425 8.4734 C.2 1 noname 0.1132 14 C9 1.8807 3.6662 9.3103 C.2 1 noname 0.0335 15 N4 5.3018 3.8990 8.4245 N.2 1 noname -0.2427 16 C10 3.1766 4.1365 9.4990 C.2 1 noname -0.0167 17 C11 5.9183 4.6695 9.3750 C.2 1 noname 0.0746 18 C12 3.7997 4.9285 10.4784 C.2 1 noname 0.0576 19 N5 5.1219 5.1705 10.3538 N.2 1 noname -0.2583 20 C13 7.3158 4.9630 9.4218 C.2 1 noname -0.0180 21 N6 3.2301 5.3704 11.6116 N.3 1 noname -0.0868 22 C14 7.8837 5.7321 10.5116 C.2 1 noname -0.0118 23 C15 8.1636 4.4887 8.3638 C.2 1 noname -0.0118 24 C16 2.5327 6.6301 11.6766 C.3 1 noname 0.0281 25 C17 3.5429 4.6275 12.8043 C.3 1 noname 0.0281 26 C18 9.2751 6.0331 10.5400 C.2 1 noname -0.0218 27 C19 9.5587 4.7813 8.3769 C.2 1 noname -0.0218 28 C20 2.8727 7.4612 12.9681 C.3 1 noname 0.0599 29 C21 4.3828 5.5286 13.7603 C.3 1 noname 0.0599 30 C22 10.0878 5.5491 9.4622 C.2 1 noname -0.0033 31 O3 3.9843 6.9445 13.7800 O.3 1 noname -0.3786 32 N7 11.3985 5.8276 9.4719 N.3 1 noname -0.1235 33 C23 11.8395 6.9558 10.0450 C.2 1 noname 0.1200 34 O4 11.0282 7.7483 10.5706 O.2 1 noname -0.2544 35 N8 13.1502 7.2343 10.0546 N.3 1 noname -0.1265 36 C24 13.5912 8.3625 10.6278 C.2 1 noname -0.0215 37 C25 14.9508 8.6514 10.6378 C.2 1 noname -0.0346 38 C26 12.6891 9.2437 11.2122 C.2 1 noname -0.0346 39 C27 15.4083 9.8216 11.2323 C.2 1 noname -0.0540 40 C28 13.1465 10.4139 11.8067 C.2 1 noname -0.0540 41 C29 14.5061 10.7029 11.8167 C.2 1 noname -0.0606 42 H1 2.4498 -4.5587 4.6196 H 1 noname 0.0536 43 H2 1.7967 -3.3639 3.4732 H 1 noname 0.0536 44 H3 3.5368 -3.7387 3.4732 H 1 noname 0.0536 45 H4 4.1740 -1.1462 6.5013 H 1 noname 0.0437 46 H5 4.6121 -0.0706 5.0128 H 1 noname 0.0437 47 H6 1.1667 0.8455 4.4984 H 1 noname 0.0437 48 H7 1.2143 0.9073 6.3847 H 1 noname 0.0437 49 H8 3.9458 0.6543 7.8383 H 1 noname 0.0299 50 H9 5.4059 1.1418 6.7452 H 1 noname 0.0299 51 H10 3.0555 2.2438 4.4115 H 1 noname 0.0299 52 H11 1.8105 3.0377 5.5880 H 1 noname 0.0299 53 H12 4.3594 2.9595 6.0736 H 1 noname 0.0528 54 H13 0.9973 3.8393 9.9249 H 1 noname 0.0865 55 H14 7.2527 6.0908 11.3248 H 1 noname 0.0630 56 H15 7.7454 3.9028 7.5454 H 1 noname 0.0630 57 H16 2.9054 7.1887 10.8179 H 1 noname 0.0459 58 H17 1.4801 6.3526 11.7311 H 1 noname 0.0459 59 H18 2.5837 4.4261 13.2814 H 1 noname 0.0459 60 H19 4.1722 3.8006 12.4753 H 1 noname 0.0459 61 H20 9.7028 6.6132 11.3577 H 1 noname 0.0639 62 H21 10.2061 4.4261 7.5752 H 1 noname 0.0639 63 H22 3.2211 8.4376 12.6316 H 1 noname 0.0580 64 H23 2.0069 7.3885 13.6263 H 1 noname 0.0580 65 H24 4.1901 5.1770 14.7739 H 1 noname 0.0580 66 H25 5.4007 5.5372 13.3707 H 1 noname 0.0580 67 H26 12.0541 5.1873 9.0472 H 1 noname 0.1385 68 H27 13.8057 6.5940 9.6300 H 1 noname 0.1385 69 H28 15.6582 7.9604 10.1795 H 1 noname 0.0639 70 H29 11.6229 9.0171 11.2044 H 1 noname 0.0639 71 H30 16.4744 10.0482 11.2401 H 1 noname 0.0623 72 H31 12.4391 11.1050 12.2650 H 1 noname 0.0623 73 H32 14.8648 11.6206 12.2829 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 29 31 1 36 30 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 5 42 1 48 5 43 1 49 5 44 1 50 6 45 1 51 6 46 1 52 7 47 1 53 7 48 1 54 8 49 1 55 8 50 1 56 9 51 1 57 9 52 1 58 10 53 1 59 14 54 1 60 22 55 1 61 23 56 1 62 24 57 1 63 24 58 1 64 25 59 1 65 25 60 1 66 26 61 1 67 27 62 1 68 28 63 1 69 28 64 1 70 29 65 1 71 29 66 1 72 32 67 1 73 35 68 1 74 37 69 1 75 38 70 1 76 39 71 1 77 40 72 1 78 41 73 1 @SUBSTRUCTURE 1 noname 1