@MOLECULE 50315085 82 86 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9435 -12.7159 -5.5769 O.2 1 noname -0.2544 2 C1 -5.1223 -11.7735 -4.7755 C.2 1 noname 0.1199 3 N1 -4.6359 -10.5562 -5.0534 N.3 1 noname -0.1293 4 N2 -5.8003 -11.9805 -3.6383 N.3 1 noname -0.1234 5 C2 -3.9579 -10.3492 -6.1905 C.2 1 noname -0.0326 6 C3 -6.2867 -13.1978 -3.3604 C.2 1 noname -0.0025 7 C4 -3.4534 -9.0865 -6.4788 C.2 1 noname -0.0238 8 C5 -3.7591 -11.3972 -7.0818 C.2 1 noname -0.0238 9 C6 -5.5843 -14.3417 -3.8663 C.2 1 noname -0.0216 10 C7 -7.4772 -13.2877 -2.5761 C.2 1 noname -0.0216 11 C8 -2.7501 -8.8718 -7.6584 C.2 1 noname -0.0221 12 C9 -3.0558 -11.1825 -8.2613 C.2 1 noname -0.0221 13 C10 -6.1019 -15.6395 -3.5738 C.2 1 noname -0.0110 14 C11 -7.9782 -14.5881 -2.2948 C.2 1 noname -0.0110 15 C12 -2.5512 -9.9198 -8.5496 C.2 1 noname 0.0016 16 C13 -7.3033 -15.7730 -2.7894 C.2 1 noname -0.0178 17 O2 -1.8682 -9.7112 -9.6952 O.3 1 noname -0.2746 18 C14 -7.8373 -17.0546 -2.4921 C.2 1 noname 0.0803 19 C15 -2.7708 -9.3242 -10.7208 C.3 1 noname 0.0661 20 N3 -8.9507 -17.0835 -1.7287 N.2 1 noname -0.2421 21 N4 -7.3360 -18.2575 -2.8958 N.2 1 noname -0.2421 22 C16 -1.9967 -9.0878 -12.0191 C.3 1 noname 0.0217 23 C17 -9.5939 -18.2005 -1.3491 C.2 1 noname 0.0972 24 C18 -7.9434 -19.4121 -2.5123 C.2 1 noname 0.0972 25 N5 -2.9261 -8.6894 -13.0750 N.3 1 noname -0.3070 26 N6 -9.0537 -19.3563 -1.7407 N.2 1 noname -0.2291 27 N7 -10.7278 -18.1536 -0.6159 N.3 1 noname -0.0519 28 N8 -7.5267 -20.6392 -2.8494 N.3 1 noname -0.0519 29 C19 -2.1863 -8.4635 -14.3157 C.3 1 noname -0.0135 30 C20 -3.9122 -9.7487 -13.2816 C.3 1 noname -0.0135 31 C21 -10.8139 -18.9062 0.6206 C.3 1 noname 0.0380 32 C22 -11.7320 -17.2163 -1.0314 C.3 1 noname 0.0299 33 C23 -6.1921 -21.0655 -2.5089 C.3 1 noname 0.0380 34 C24 -8.5107 -21.5736 -3.3385 C.3 1 noname 0.0299 35 C25 -11.4352 -18.0367 1.7577 C.3 1 noname 0.0625 36 C26 -11.6284 -20.2093 0.5104 C.3 1 noname -0.0468 37 C27 -11.8226 -16.1451 0.0893 C.3 1 noname 0.0600 38 C28 -6.1308 -22.6003 -2.1182 C.3 1 noname 0.0625 39 C29 -5.2557 -20.8021 -3.6898 C.3 1 noname -0.0468 40 C30 -8.6452 -22.6860 -2.2450 C.3 1 noname 0.0600 41 O3 -11.5193 -16.6088 1.4465 O.3 1 noname -0.3783 42 O4 -7.3889 -23.2076 -1.6914 O.3 1 noname -0.3783 43 H1 -4.7804 -9.7947 -4.4058 H 1 noname 0.1385 44 H2 -5.9448 -11.2190 -2.9908 H 1 noname 0.1385 45 H3 -3.6093 -8.2647 -5.7799 H 1 noname 0.0640 46 H4 -4.1547 -12.3874 -6.8557 H 1 noname 0.0640 47 H5 -4.6772 -14.2274 -4.4598 H 1 noname 0.0639 48 H6 -7.9846 -12.3968 -2.2059 H 1 noname 0.0639 49 H7 -2.3544 -7.8816 -7.8845 H 1 noname 0.0650 50 H8 -2.8999 -12.0043 -8.9602 H 1 noname 0.0650 51 H9 -5.5832 -16.5225 -3.9471 H 1 noname 0.0630 52 H10 -8.8850 -14.6772 -1.6965 H 1 noname 0.0630 53 H11 -3.4265 -10.1820 -10.8700 H 1 noname 0.0585 54 H12 -3.1868 -8.3700 -10.3972 H 1 noname 0.0585 55 H13 -1.3396 -8.2330 -11.8592 H 1 noname 0.0454 56 H14 -1.5794 -10.0449 -12.3320 H 1 noname 0.0454 57 H15 -1.9212 -9.4227 -14.7603 H 1 noname 0.0394 58 H16 -2.8075 -7.8997 -15.0116 H 1 noname 0.0394 59 H17 -1.2787 -7.8997 -14.1000 H 1 noname 0.0394 60 H18 -4.2562 -10.1183 -12.3156 H 1 noname 0.0394 61 H19 -4.7592 -9.3525 -13.8416 H 1 noname 0.0394 62 H20 -3.4564 -10.5653 -13.8416 H 1 noname 0.0394 63 H21 -9.7650 -19.1540 0.7833 H 1 noname 0.0493 64 H22 -11.3496 -16.7436 -1.9360 H 1 noname 0.0459 65 H23 -12.6701 -17.7706 -1.0610 H 1 noname 0.0459 66 H24 -5.9392 -20.4309 -1.6596 H 1 noname 0.0493 67 H25 -9.4494 -21.0225 -3.3943 H 1 noname 0.0459 68 H26 -8.0850 -22.0174 -4.2385 H 1 noname 0.0459 69 H27 -12.4723 -18.3530 1.8692 H 1 noname 0.0582 70 H28 -10.7545 -18.0909 2.6073 H 1 noname 0.0582 71 H29 -11.8594 -20.5789 1.5095 H 1 noname 0.0247 72 H30 -12.5557 -20.0138 -0.0281 H 1 noname 0.0247 73 H31 -11.0463 -20.9572 -0.0281 H 1 noname 0.0247 74 H32 -11.0463 -15.4096 -0.1216 H 1 noname 0.0580 75 H33 -12.8667 -15.8364 0.1394 H 1 noname 0.0580 76 H34 -5.8749 -23.1489 -3.0247 H 1 noname 0.0582 77 H35 -5.4952 -22.6784 -1.2361 H 1 noname 0.0582 78 H36 -4.9233 -21.7519 -4.1089 H 1 noname 0.0247 79 H37 -5.7856 -20.2334 -4.4539 H 1 noname 0.0247 80 H38 -4.3909 -20.2334 -3.3480 H 1 noname 0.0247 81 H39 -9.1384 -22.2237 -1.3899 H 1 noname 0.0580 82 H40 -9.0967 -23.5495 -2.7334 H 1 noname 0.0580 @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 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 23 26 2 28 23 27 1 29 24 28 1 30 24 26 1 31 25 29 1 32 25 30 1 33 31 27 1 34 27 32 1 35 33 28 1 36 28 34 1 37 31 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 33 39 1 42 34 40 1 43 35 41 1 44 37 41 1 45 38 42 1 46 40 42 1 47 3 43 1 48 4 44 1 49 7 45 1 50 8 46 1 51 9 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 13 51 1 56 14 52 1 57 19 53 1 58 19 54 1 59 22 55 1 60 22 56 1 61 29 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 35 69 1 74 35 70 1 75 36 71 1 76 36 72 1 77 36 73 1 78 37 74 1 79 37 75 1 80 38 76 1 81 38 77 1 82 39 78 1 83 39 79 1 84 39 80 1 85 40 81 1 86 40 82 1 @SUBSTRUCTURE 1 noname 1