@MOLECULE 50316259 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 0.9161 -1.5536 4.6409 O.2 1 noname -0.2517 2 C1 2.1004 -1.4840 5.0349 C.2 1 noname 0.0518 3 O2 2.8737 -2.5905 5.0474 O.3 1 noname -0.1982 4 N1 2.6023 -0.3111 5.4448 N.3 1 noname -0.0282 5 C2 2.6513 -3.6229 4.0982 C.3 1 noname 0.0630 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 3.6560 -4.7534 4.3295 C.3 1 noname -0.0383 9 C6 2.8293 -3.0636 2.6853 C.3 1 noname -0.0383 10 C7 4.3402 0.9467 6.8652 C.3 1 noname -0.0190 11 C8 2.5239 2.2449 5.3631 C.3 1 noname -0.0190 12 C9 3.6106 2.2837 6.4869 C.3 1 noname 0.0498 13 N2 3.1548 2.9259 7.6812 N.3 1 noname 0.0477 14 N3 1.9440 2.9297 8.1760 N.2 1 noname -0.2883 15 C10 3.9613 3.6425 8.4734 C.2 1 noname 0.1132 16 C11 1.8807 3.6662 9.3103 C.2 1 noname 0.0335 17 N4 5.3018 3.8990 8.4245 N.2 1 noname -0.2427 18 C12 3.1766 4.1365 9.4990 C.2 1 noname -0.0167 19 C13 5.9183 4.6695 9.3750 C.2 1 noname 0.0746 20 C14 3.7997 4.9285 10.4784 C.2 1 noname 0.0576 21 N5 5.1219 5.1705 10.3538 N.2 1 noname -0.2583 22 C15 7.3158 4.9630 9.4218 C.2 1 noname -0.0184 23 N6 3.2301 5.3704 11.6116 N.3 1 noname -0.0868 24 C16 7.8837 5.7321 10.5116 C.2 1 noname -0.0118 25 C17 8.1636 4.4887 8.3638 C.2 1 noname -0.0118 26 C18 2.5327 6.6301 11.6766 C.3 1 noname 0.0281 27 C19 3.5429 4.6275 12.8043 C.3 1 noname 0.0281 28 C20 9.2751 6.0331 10.5400 C.2 1 noname -0.0222 29 C21 9.5587 4.7813 8.3769 C.2 1 noname -0.0222 30 C22 2.8727 7.4612 12.9681 C.3 1 noname 0.0599 31 C23 4.3828 5.5286 13.7603 C.3 1 noname 0.0599 32 C24 10.0878 5.5491 9.4622 C.2 1 noname -0.0033 33 O3 3.9843 6.9445 13.7800 O.3 1 noname -0.3786 34 N7 11.3985 5.8276 9.4719 N.3 1 noname -0.1342 35 C25 11.8395 6.9558 10.0450 C.2 1 noname 0.0391 36 O4 11.0282 7.7483 10.5706 O.2 1 noname -0.2744 37 N8 13.1502 7.2343 10.0546 N.3 1 noname -0.0563 38 C26 13.6142 8.4214 10.6577 C.3 1 noname 0.0154 39 C27 15.1372 8.4959 10.5316 C.3 1 noname -0.0358 40 C28 14.4990 8.0725 11.8561 C.3 1 noname -0.0358 41 H1 1.6283 -3.9588 4.2674 H 1 noname 0.0604 42 H2 4.1740 -1.1462 6.5013 H 1 noname 0.0437 43 H3 4.6121 -0.0706 5.0128 H 1 noname 0.0437 44 H4 1.1667 0.8455 4.4984 H 1 noname 0.0437 45 H5 1.2143 0.9073 6.3847 H 1 noname 0.0437 46 H6 3.7914 -4.9057 5.4003 H 1 noname 0.0257 47 H7 3.2809 -5.6711 3.8765 H 1 noname 0.0257 48 H8 4.6114 -4.4887 3.8765 H 1 noname 0.0257 49 H9 2.9185 -3.8873 1.9770 H 1 noname 0.0257 50 H10 1.9651 -2.4525 2.4249 H 1 noname 0.0257 51 H11 3.7311 -2.4525 2.6473 H 1 noname 0.0257 52 H12 3.9458 0.6543 7.8383 H 1 noname 0.0299 53 H13 5.4059 1.1418 6.7452 H 1 noname 0.0299 54 H14 3.0555 2.2438 4.4115 H 1 noname 0.0299 55 H15 1.8105 3.0377 5.5880 H 1 noname 0.0299 56 H16 4.3594 2.9595 6.0736 H 1 noname 0.0528 57 H17 0.9973 3.8393 9.9249 H 1 noname 0.0865 58 H18 7.2527 6.0908 11.3248 H 1 noname 0.0630 59 H19 7.7454 3.9028 7.5454 H 1 noname 0.0630 60 H20 2.9054 7.1887 10.8179 H 1 noname 0.0459 61 H21 1.4801 6.3526 11.7311 H 1 noname 0.0459 62 H22 2.5837 4.4261 13.2814 H 1 noname 0.0459 63 H23 4.1722 3.8006 12.4753 H 1 noname 0.0459 64 H24 9.7028 6.6132 11.3577 H 1 noname 0.0639 65 H25 10.2061 4.4261 7.5752 H 1 noname 0.0639 66 H26 3.2211 8.4376 12.6316 H 1 noname 0.0580 67 H27 2.0069 7.3885 13.6263 H 1 noname 0.0580 68 H28 4.1901 5.1770 14.7739 H 1 noname 0.0580 69 H29 5.4007 5.5372 13.3707 H 1 noname 0.0580 70 H30 12.0541 5.1873 9.0472 H 1 noname 0.1384 71 H31 13.7715 6.5676 9.6192 H 1 noname 0.1326 72 H32 12.7588 9.0646 10.4511 H 1 noname 0.0469 73 H33 15.6028 7.6964 9.9552 H 1 noname 0.0283 74 H34 15.5606 9.5001 10.5114 H 1 noname 0.0283 75 H35 14.5287 8.8154 12.6531 H 1 noname 0.0283 76 H36 14.5708 7.0118 12.0969 H 1 noname 0.0283 @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 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 10 12 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 22 24 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 2 32 26 30 1 33 27 31 1 34 28 32 2 35 29 32 1 36 30 33 1 37 31 33 1 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 37 38 1 43 38 39 1 44 38 40 1 45 39 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 7 45 1 51 8 46 1 52 8 47 1 53 8 48 1 54 9 49 1 55 9 50 1 56 9 51 1 57 10 52 1 58 10 53 1 59 11 54 1 60 11 55 1 61 12 56 1 62 16 57 1 63 24 58 1 64 25 59 1 65 26 60 1 66 26 61 1 67 27 62 1 68 27 63 1 69 28 64 1 70 29 65 1 71 30 66 1 72 30 67 1 73 31 68 1 74 31 69 1 75 34 70 1 76 37 71 1 77 38 72 1 78 39 73 1 79 39 74 1 80 40 75 1 81 40 76 1 @SUBSTRUCTURE 1 noname 1