@MOLECULE 50316254 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 -6.3359 -11.0813 0.3566 O.2 1 noname -0.2522 2 C1 -5.1540 -10.7453 0.1274 C.2 1 noname 0.0503 3 O2 -4.2484 -10.7367 1.1286 O.3 1 noname -0.2025 4 N1 -4.7857 -10.3936 -1.1121 N.3 1 noname -0.0285 5 C2 -4.3802 -11.6441 2.2129 C.3 1 noname 0.0467 6 C3 -3.3640 -9.9919 -1.3761 C.3 1 noname 0.0099 7 C4 -5.8001 -10.4066 -2.2173 C.3 1 noname 0.0099 8 C5 -3.1596 -9.0932 -2.6237 C.3 1 noname -0.0190 9 C6 -5.1868 -10.5457 -3.6343 C.3 1 noname -0.0190 10 C7 -4.0663 -9.4756 -3.8463 C.3 1 noname 0.0498 11 N2 -4.5474 -8.2804 -4.4681 N.3 1 noname 0.0477 12 N3 -5.7268 -7.7298 -4.3392 N.2 1 noname -0.2883 13 C8 -3.8038 -7.5480 -5.3060 C.2 1 noname 0.1132 14 C9 -5.8332 -6.6158 -5.1012 C.2 1 noname 0.0335 15 N4 -2.5092 -7.6670 -5.7245 N.2 1 noname -0.2427 16 C10 -4.5995 -6.5016 -5.7344 C.2 1 noname -0.0167 17 C11 -1.9539 -6.7691 -6.5978 C.2 1 noname 0.0746 18 C12 -4.0390 -5.5759 -6.6308 C.2 1 noname 0.0576 19 N5 -2.7641 -5.7692 -7.0301 N.2 1 noname -0.2583 20 C13 -0.6034 -6.7963 -7.0634 C.2 1 noname -0.0180 21 N6 -4.6105 -4.4306 -7.0379 N.3 1 noname -0.0868 22 C14 -0.0901 -5.7571 -7.9342 C.2 1 noname -0.0118 23 C15 0.2510 -7.8785 -6.6613 C.2 1 noname -0.0118 24 C16 -5.4566 -4.3697 -8.2032 C.3 1 noname 0.0281 25 C17 -4.1565 -3.2327 -6.3812 C.3 1 noname 0.0281 26 C18 1.2526 -5.8025 -8.4058 C.2 1 noname -0.0218 27 C19 1.5978 -7.9392 -7.1245 C.2 1 noname -0.0218 28 C20 -5.1683 -3.1201 -9.1142 C.3 1 noname 0.0599 29 C21 -3.3958 -2.3436 -7.4119 C.3 1 noname 0.0599 30 C22 2.0727 -6.9027 -7.9890 C.2 1 noname -0.0033 31 O3 -3.9671 -2.3465 -8.7674 O.3 1 noname -0.3786 32 N7 3.3374 -6.9624 -8.4277 N.3 1 noname -0.1235 33 C23 3.6579 -6.4436 -9.6209 C.2 1 noname 0.1200 34 O4 2.7770 -5.9039 -10.3247 O.2 1 noname -0.2544 35 N8 4.9226 -6.5034 -10.0597 N.3 1 noname -0.1276 36 C24 5.2431 -5.9845 -11.2529 C.2 1 noname -0.0268 37 C25 6.5550 -6.0465 -11.7080 C.2 1 noname -0.0346 38 C26 4.2636 -5.3844 -12.0355 C.2 1 noname -0.0346 39 C27 6.8874 -5.5083 -12.9457 C.2 1 noname -0.0539 40 C28 4.5960 -4.8462 -13.2732 C.2 1 noname -0.0539 41 C29 5.9079 -4.9082 -13.7283 C.2 1 noname -0.0542 42 C30 6.2571 -4.3429 -15.0284 C.3 1 noname 0.0191 43 C31 6.6563 -2.8760 -14.8560 C.3 1 noname 0.0472 44 O5 6.9959 -2.3262 -16.1205 O.3 1 noname -0.3959 45 H1 -4.3347 -12.6668 1.8384 H 1 noname 0.0536 46 H2 -3.5701 -11.4811 2.9237 H 1 noname 0.0536 47 H3 -5.3371 -11.4811 2.7089 H 1 noname 0.0536 48 H4 -3.0780 -9.3879 -0.5150 H 1 noname 0.0437 49 H5 -2.8420 -10.9259 -1.5842 H 1 noname 0.0437 50 H6 -6.3939 -11.3050 -2.0487 H 1 noname 0.0437 51 H7 -6.2737 -9.4255 -2.1812 H 1 noname 0.0437 52 H8 -3.4723 -8.0945 -2.3187 H 1 noname 0.0299 53 H9 -2.1329 -9.2684 -2.9448 H 1 noname 0.0299 54 H10 -4.7004 -11.5207 -3.6661 H 1 noname 0.0299 55 H11 -5.9835 -10.3108 -4.3402 H 1 noname 0.0299 56 H12 -3.4264 -9.9429 -4.5947 H 1 noname 0.0528 57 H13 -6.7042 -5.9658 -5.1848 H 1 noname 0.0865 58 H14 -0.7256 -4.9260 -8.2401 H 1 noname 0.0630 59 H15 -0.1252 -8.6591 -6.0001 H 1 noname 0.0630 60 H16 -5.1939 -5.2607 -8.7734 H 1 noname 0.0459 61 H17 -6.4629 -4.2579 -7.7996 H 1 noname 0.0459 62 H18 -5.0615 -2.7056 -6.0794 H 1 noname 0.0459 63 H19 -3.4432 -3.5666 -5.6277 H 1 noname 0.0459 64 H20 1.6390 -5.0230 -9.0624 H 1 noname 0.0639 65 H21 2.2497 -8.7597 -6.8245 H 1 noname 0.0639 66 H22 -4.9596 -3.5008 -10.1140 H 1 noname 0.0580 67 H23 -5.9892 -2.4203 -8.9578 H 1 noname 0.0580 68 H24 -3.4994 -1.3124 -7.0744 H 1 noname 0.0580 69 H25 -2.4045 -2.7805 -7.5328 H 1 noname 0.0580 70 H26 4.0491 -7.3985 -7.8591 H 1 noname 0.1385 71 H27 5.6343 -6.9395 -9.4910 H 1 noname 0.1385 72 H28 7.3231 -6.5172 -11.0943 H 1 noname 0.0639 73 H29 3.2348 -5.3358 -11.6786 H 1 noname 0.0639 74 H30 7.9162 -5.5569 -13.3026 H 1 noname 0.0626 75 H31 3.8279 -4.3755 -13.8869 H 1 noname 0.0626 76 H32 7.1397 -4.8870 -15.3645 H 1 noname 0.0339 77 H33 5.3428 -4.3678 -15.6213 H 1 noname 0.0339 78 H34 5.7770 -2.3233 -14.5253 H 1 noname 0.0566 79 H35 7.5738 -2.8425 -14.2685 H 1 noname 0.0566 80 H36 7.1634 -3.0368 -16.7439 H 1 noname 0.2100 @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 41 42 1 48 42 43 1 49 43 44 1 50 5 45 1 51 5 46 1 52 5 47 1 53 6 48 1 54 6 49 1 55 7 50 1 56 7 51 1 57 8 52 1 58 8 53 1 59 9 54 1 60 9 55 1 61 10 56 1 62 14 57 1 63 22 58 1 64 23 59 1 65 24 60 1 66 24 61 1 67 25 62 1 68 25 63 1 69 26 64 1 70 27 65 1 71 28 66 1 72 28 67 1 73 29 68 1 74 29 69 1 75 32 70 1 76 35 71 1 77 37 72 1 78 38 73 1 79 39 74 1 80 40 75 1 81 42 76 1 82 42 77 1 83 43 78 1 84 43 79 1 85 44 80 1 @SUBSTRUCTURE 1 noname 1