@MOLECULE 50349632 82 87 1 SMALL USER_CHARGES @ATOM 1 O1 0.3652 -9.3533 -1.6106 O.2 1 noname -0.2544 2 C1 1.4934 -9.8641 -1.4415 C.2 1 noname 0.1202 3 N1 2.5798 -9.0579 -1.7944 N.3 1 noname -0.1234 4 N2 1.4962 -11.1583 -0.9276 N.3 1 noname -0.1233 5 C2 2.3519 -7.7638 -2.1360 C.2 1 noname -0.0020 6 C3 0.3230 -11.7568 -0.5965 C.2 1 noname -0.0053 7 C4 3.3030 -7.2947 -3.0867 C.2 1 noname -0.0215 8 C5 1.2628 -6.9575 -1.6333 C.2 1 noname -0.0215 9 C6 0.5425 -13.0871 -0.1442 C.2 1 noname -0.0198 10 C7 -1.0002 -11.1715 -0.6756 C.2 1 noname -0.0198 11 C8 3.1789 -5.9746 -3.5768 C.2 1 noname -0.0104 12 C9 1.1514 -5.6490 -2.1274 C.2 1 noname -0.0104 13 C10 -0.5696 -13.8497 0.2591 C.2 1 noname -0.0099 14 C11 -2.1074 -11.9368 -0.2906 C.2 1 noname -0.0099 15 C12 2.1001 -5.1608 -3.0832 C.2 1 noname -0.0177 16 C13 -1.8683 -13.2611 0.1712 C.2 1 noname -0.0110 17 C14 1.9428 -3.8248 -3.5340 C.2 1 noname 0.0921 18 C15 -3.0762 -13.9449 0.5735 C.2 1 noname 0.0106 19 N3 2.7341 -3.2361 -4.4681 N.2 1 noname -0.2022 20 N4 0.9425 -3.0829 -3.0054 N.2 1 noname -0.2208 21 O2 -4.0636 -13.4076 1.1201 O.2 1 noname -0.2964 22 N5 -2.9623 -15.3572 0.2424 N.3 1 noname -0.0772 23 C16 2.5025 -1.9479 -4.8451 C.2 1 noname 0.1325 24 C17 0.6513 -1.8168 -3.3740 C.2 1 noname 0.1090 25 C18 -4.1321 -15.9773 0.7974 C.3 1 noname 0.0158 26 O3 3.3438 -1.3078 -5.7021 O.3 1 noname -0.2000 27 N6 1.4490 -1.2635 -4.3116 N.2 1 noname -0.1890 28 N7 -0.4143 -1.2312 -2.7671 N.3 1 noname -0.0525 29 C19 -3.9846 -17.4426 0.3875 C.3 1 noname 0.0113 30 C20 4.3993 -0.6633 -4.9572 C.3 1 noname 0.0930 31 C21 -1.6706 -1.9512 -2.7333 C.3 1 noname 0.0296 32 C22 -0.2499 0.0219 -2.0605 C.3 1 noname 0.0296 33 N8 -5.1160 -18.2578 0.8749 N.3 1 noname -0.3020 34 C23 3.9920 0.5237 -4.0734 C.3 1 noname 0.0737 35 C24 5.4263 0.0422 -5.8316 C.3 1 noname -0.0002 36 C25 -2.0203 -2.2438 -1.2421 C.3 1 noname 0.0600 37 C26 -1.0183 0.0261 -0.6955 C.3 1 noname 0.0600 38 C27 -4.8171 -19.6646 0.5811 C.3 1 noname -0.0017 39 C28 -6.3476 -18.0818 0.0639 C.3 1 noname -0.0017 40 O4 5.2358 1.0380 -3.6361 O.3 1 noname -0.3785 41 C29 6.0108 1.0598 -4.8392 C.3 1 noname 0.0494 42 O5 -1.4847 -1.2922 -0.2646 O.3 1 noname -0.3786 43 C30 -6.2072 -20.2895 0.8636 C.3 1 noname -0.0392 44 C31 -7.2427 -19.2529 0.4338 C.3 1 noname -0.0392 45 H1 3.5267 -9.4094 -1.8024 H 1 noname 0.1385 46 H2 2.3579 -11.6679 -0.7935 H 1 noname 0.1385 47 H3 4.1131 -7.9360 -3.4338 H 1 noname 0.0639 48 H4 0.5446 -7.3265 -0.9011 H 1 noname 0.0639 49 H5 1.5446 -13.5143 -0.1073 H 1 noname 0.0639 50 H6 -1.1633 -10.1523 -1.0259 H 1 noname 0.0639 51 H7 3.8911 -5.5969 -4.3106 H 1 noname 0.0630 52 H8 0.3363 -5.0183 -1.7723 H 1 noname 0.0630 53 H9 -0.4294 -14.8656 0.6284 H 1 noname 0.0631 54 H10 -3.1126 -11.5194 -0.3479 H 1 noname 0.0631 55 H11 -2.2212 -15.8145 -0.2692 H 1 noname 0.1313 56 H12 -4.0506 -15.9026 1.8817 H 1 noname 0.0446 57 H13 -4.9945 -15.5510 0.2850 H 1 noname 0.0446 58 H14 -4.0436 -17.4760 -0.7004 H 1 noname 0.0443 59 H15 -3.1017 -17.8281 0.8975 H 1 noname 0.0443 60 H16 4.7134 -1.5625 -4.4273 H 1 noname 0.0635 61 H17 -2.4176 -1.2645 -3.1315 H 1 noname 0.0459 62 H18 -1.4823 -2.9013 -3.2333 H 1 noname 0.0459 63 H19 0.8161 0.0802 -1.8406 H 1 noname 0.0459 64 H20 -0.7151 0.7682 -2.7046 H 1 noname 0.0459 65 H21 3.5312 1.2930 -4.6930 H 1 noname 0.0593 66 H22 3.4737 0.1534 -3.1889 H 1 noname 0.0593 67 H23 6.2042 -0.6746 -6.0949 H 1 noname 0.0317 68 H24 4.8966 0.5839 -6.6152 H 1 noname 0.0317 69 H25 -3.1015 -2.1417 -1.1490 H 1 noname 0.0580 70 H26 -1.5380 -3.1875 -0.9876 H 1 noname 0.0580 71 H27 -0.3047 0.3257 0.0720 H 1 noname 0.0580 72 H28 -1.9318 0.6017 -0.8448 H 1 noname 0.0580 73 H29 -4.5891 -19.7470 -0.4816 H 1 noname 0.0430 74 H30 -4.1002 -20.0196 1.3214 H 1 noname 0.0430 75 H31 -6.8318 -17.1666 0.4047 H 1 noname 0.0430 76 H32 -6.0645 -18.1913 -0.9830 H 1 noname 0.0430 77 H33 7.0062 0.7199 -4.5534 H 1 noname 0.0567 78 H34 5.8748 2.0569 -5.2580 H 1 noname 0.0567 79 H35 -6.3222 -21.1511 0.2060 H 1 noname 0.0280 80 H36 -6.3021 -20.4109 1.9426 H 1 noname 0.0280 81 H37 -7.8359 -18.9726 1.3042 H 1 noname 0.0280 82 H38 -7.7364 -19.6091 -0.4704 H 1 noname 0.0280 @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 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 30 26 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 30 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 36 42 1 45 37 42 1 46 38 43 1 47 39 44 1 48 40 41 1 49 43 44 1 50 3 45 1 51 4 46 1 52 7 47 1 53 8 48 1 54 9 49 1 55 10 50 1 56 11 51 1 57 12 52 1 58 13 53 1 59 14 54 1 60 22 55 1 61 25 56 1 62 25 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 78 38 73 1 79 38 74 1 80 39 75 1 81 39 76 1 82 41 77 1 83 41 78 1 84 43 79 1 85 43 80 1 86 44 81 1 87 44 82 1 @SUBSTRUCTURE 1 noname 1