@MOLECULE 50315212 86 93 1 SMALL USER_CHARGES @ATOM 1 O1 5.0031 7.7888 3.5105 O.2 1 noname -0.2544 2 C1 4.3858 8.8710 3.4094 C.2 1 noname 0.1197 3 N1 4.6801 9.8368 4.3444 N.3 1 noname -0.1327 4 N2 3.4716 8.9717 2.3607 N.3 1 noname -0.1234 5 C2 5.4799 9.5496 5.3843 C.2 1 noname -0.0525 6 C3 3.1767 7.8116 1.7251 C.2 1 noname -0.0025 7 C4 5.6293 10.7487 6.0962 C.2 1 noname -0.0357 8 C5 6.0948 8.2848 5.7593 C.2 1 noname -0.0357 9 C6 3.1064 6.4975 2.3534 C.2 1 noname -0.0216 10 C7 2.9785 8.0196 0.3381 C.2 1 noname -0.0216 11 C8 6.4167 10.7324 7.2706 C.2 1 noname -0.0584 12 C9 6.8904 8.2830 6.9248 C.2 1 noname -0.0584 13 C10 2.8472 5.3846 1.5438 C.2 1 noname -0.0110 14 C11 2.7158 6.8890 -0.4674 C.2 1 noname -0.0110 15 C12 7.0433 9.5053 7.6826 C.2 1 noname -0.0308 16 C13 2.6437 5.5845 0.1349 C.2 1 noname -0.0178 17 N3 7.8314 9.4821 8.8294 N.3 1 noname -0.1341 18 C14 2.3352 4.4603 -0.6688 C.2 1 noname 0.0803 19 C15 7.5833 8.5630 9.9420 C.3 1 noname 0.0159 20 C16 8.9092 10.4232 9.0320 C.3 1 noname 0.0159 21 N4 2.1090 4.6385 -2.0087 N.2 1 noname -0.2421 22 N5 2.2131 3.1854 -0.1501 N.2 1 noname -0.2420 23 C17 7.6469 9.2072 11.3792 C.3 1 noname 0.0112 24 C18 8.6347 11.3555 10.2585 C.3 1 noname 0.0112 25 C19 1.8253 3.6020 -2.8226 C.2 1 noname 0.0971 26 C20 1.9244 2.1373 -0.9519 C.2 1 noname 0.0973 27 N6 7.8836 10.6845 11.3703 N.3 1 noname -0.3037 28 N7 1.7652 2.3905 -2.2644 N.2 1 noname -0.2290 29 N8 1.5163 3.6766 -4.1410 N.3 1 noname -0.0534 30 N9 1.5489 0.8510 -0.6532 N.3 1 noname -0.0496 31 C21 8.4457 11.0957 12.6558 C.3 1 noname -0.0132 32 C22 0.4006 4.5341 -4.5330 C.3 1 noname 0.0325 33 C23 2.1203 2.6862 -5.0380 C.3 1 noname 0.0325 34 C24 0.3402 0.5826 0.0697 C.3 1 noname 0.0412 35 C25 1.9008 -0.2961 -1.4637 C.3 1 noname 0.0412 36 C26 -0.5065 3.7854 -5.5832 C.3 1 noname 0.0713 37 C27 1.0155 2.0841 -5.9807 C.3 1 noname 0.0713 38 C28 0.5859 -0.5890 1.0947 C.3 1 noname 0.0628 39 C29 -0.5046 0.1288 -1.1551 C.3 1 noname -0.0332 40 C30 2.2549 -1.5137 -0.5362 C.3 1 noname 0.0628 41 C31 0.5257 -0.4721 -2.1642 C.3 1 noname -0.0332 42 O2 -0.3126 2.3511 -5.4509 O.3 1 noname -0.3721 43 C32 -0.0098 4.0307 -7.0231 C.3 1 noname -0.0229 44 C33 0.9731 2.8698 -7.3001 C.3 1 noname -0.0229 45 O3 1.1665 -1.7595 0.4191 O.3 1 noname -0.3780 46 H1 4.3035 10.7706 4.2662 H 1 noname 0.1385 47 H2 3.0444 9.8415 2.0758 H 1 noname 0.1385 48 H3 5.1493 11.6633 5.7482 H 1 noname 0.0639 49 H4 5.9637 7.3676 5.1852 H 1 noname 0.0639 50 H5 3.2471 6.3476 3.4238 H 1 noname 0.0639 51 H6 3.0267 9.0184 -0.0959 H 1 noname 0.0639 52 H7 6.5383 11.6491 7.8476 H 1 noname 0.0639 53 H8 7.3763 7.3573 7.2331 H 1 noname 0.0639 54 H9 2.8052 4.3938 1.9961 H 1 noname 0.0630 55 H10 2.5705 7.0215 -1.5395 H 1 noname 0.0630 56 H11 6.5560 8.2329 9.7873 H 1 noname 0.0448 57 H12 8.4016 7.8457 9.8791 H 1 noname 0.0448 58 H13 9.7769 9.8078 9.2698 H 1 noname 0.0448 59 H14 8.9104 11.0441 8.1361 H 1 noname 0.0448 60 H15 6.6589 9.0858 11.8233 H 1 noname 0.0443 61 H16 8.5224 8.7875 11.8745 H 1 noname 0.0443 62 H17 9.6063 11.6062 10.6843 H 1 noname 0.0443 63 H18 7.9728 12.1472 9.9074 H 1 noname 0.0443 64 H19 8.7012 10.2117 13.2401 H 1 noname 0.0394 65 H20 9.3429 11.6910 12.4863 H 1 noname 0.0394 66 H21 7.7120 11.6910 13.1993 H 1 noname 0.0394 67 H22 -0.1847 4.6793 -3.6250 H 1 noname 0.0462 68 H23 0.8558 5.3904 -5.0307 H 1 noname 0.0462 69 H24 2.8227 3.2439 -5.6575 H 1 noname 0.0462 70 H25 2.4805 1.8872 -4.3899 H 1 noname 0.0462 71 H26 -0.0395 1.4275 0.6443 H 1 noname 0.0496 72 H27 2.7616 -0.1415 -2.1142 H 1 noname 0.0496 73 H28 -1.5448 4.0717 -5.4158 H 1 noname 0.0616 74 H29 1.1876 1.0124 -6.0798 H 1 noname 0.0616 75 H30 1.3478 -0.2579 1.8004 H 1 noname 0.0583 76 H31 -0.3865 -0.9208 1.4585 H 1 noname 0.0583 77 H32 -1.1563 -0.6800 -0.8246 H 1 noname 0.0284 78 H33 -0.9324 1.0223 -1.6097 H 1 noname 0.0284 79 H34 2.2990 -2.4059 -1.1607 H 1 noname 0.0583 80 H35 3.1146 -1.2304 0.0710 H 1 noname 0.0583 81 H36 0.5250 0.1533 -3.0570 H 1 noname 0.0284 82 H37 0.3296 -1.5411 -2.2475 H 1 noname 0.0284 83 H38 -0.8616 3.9139 -7.6931 H 1 noname 0.0294 84 H39 0.5613 4.9591 -7.0243 H 1 noname 0.0294 85 H40 1.9619 3.2984 -7.4638 H 1 noname 0.0294 86 H41 0.5267 2.2248 -8.0569 H 1 noname 0.0294 @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 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 32 1 36 29 33 1 37 30 34 1 38 30 35 1 39 32 36 1 40 33 37 1 41 34 38 1 42 34 39 1 43 35 40 1 44 35 41 1 45 36 42 1 46 36 43 1 47 37 44 1 48 37 42 1 49 38 45 1 50 39 41 1 51 40 45 1 52 43 44 1 53 3 46 1 54 4 47 1 55 7 48 1 56 8 49 1 57 9 50 1 58 10 51 1 59 11 52 1 60 12 53 1 61 13 54 1 62 14 55 1 63 19 56 1 64 19 57 1 65 20 58 1 66 20 59 1 67 23 60 1 68 23 61 1 69 24 62 1 70 24 63 1 71 31 64 1 72 31 65 1 73 31 66 1 74 32 67 1 75 32 68 1 76 33 69 1 77 33 70 1 78 34 71 1 79 35 72 1 80 36 73 1 81 37 74 1 82 38 75 1 83 38 76 1 84 39 77 1 85 39 78 1 86 40 79 1 87 40 80 1 88 41 81 1 89 41 82 1 90 43 83 1 91 43 84 1 92 44 85 1 93 44 86 1 @SUBSTRUCTURE 1 noname 1