@MOLECULE 178249 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 6.2319 0.8002 -4.7863 O.2 1 noname -0.2883 2 C1 5.9703 1.9798 -4.4662 C.2 1 noname 0.0383 3 N1 6.6090 3.1580 -5.0602 N.3 1 noname -0.0608 4 C2 4.9757 2.3648 -3.4391 C.2 1 noname 0.0420 5 C3 5.9184 3.6067 -6.2898 C.3 1 noname 0.0353 6 C4 7.7489 3.7903 -4.5225 C.3 1 noname 0.0034 7 C5 3.8441 3.0811 -3.9353 C.2 1 noname 0.1075 8 C6 5.0686 2.0684 -2.0186 C.2 1 noname 0.0738 9 C7 4.5310 4.2328 -6.0104 C.3 1 noname 0.0843 10 C8 7.3124 4.8773 -3.5381 C.3 1 noname -0.0519 11 O2 3.6073 3.3898 -5.2832 O.3 1 noname -0.2253 12 N2 2.8498 3.4004 -3.0592 N.2 1 noname -0.2069 13 N3 3.9963 2.4670 -1.2826 N.2 1 noname -0.2357 14 C9 6.1211 1.3559 -1.2891 C.2 1 noname -0.0273 15 C10 3.8927 4.6683 -7.3309 C.3 1 noname -0.0342 16 C11 4.7950 5.4363 -5.1034 C.3 1 noname -0.0342 17 C12 2.8792 3.0972 -1.7264 C.2 1 noname 0.1040 18 C13 6.0025 1.0207 0.1271 C.2 1 noname -0.0200 19 C14 7.2712 0.9320 -2.0083 C.2 1 noname -0.0200 20 N4 1.8560 3.3767 -0.8379 N.3 1 noname -0.0527 21 C15 7.0196 0.2528 0.7768 C.2 1 noname -0.0248 22 C16 8.2736 0.1798 -1.3721 C.2 1 noname -0.0248 23 C17 1.1340 4.6358 -0.9989 C.3 1 noname 0.0325 24 C18 1.5692 2.4343 0.2615 C.3 1 noname 0.0325 25 C19 8.1646 -0.1446 0.0251 C.2 1 noname -0.0064 26 C20 0.4371 5.1019 0.3353 C.3 1 noname 0.0713 27 C21 0.8245 3.1260 1.4674 C.3 1 noname 0.0713 28 N5 9.2170 -0.8026 0.6311 N.3 1 noname -0.1235 29 O3 1.1482 4.5381 1.4669 O.3 1 noname -0.3721 30 C22 -0.9615 4.4815 0.5099 C.3 1 noname -0.0229 31 C23 -0.7036 3.1660 1.2768 C.3 1 noname -0.0229 32 C24 10.5639 -0.4145 0.3022 C.2 1 noname 0.1256 33 O4 10.7205 0.7195 -0.1999 O.2 1 noname -0.2532 34 N6 11.7329 -1.2015 0.4954 N.3 1 noname -0.1012 35 C25 12.9451 -0.9008 -0.0734 C.2 1 noname 0.0255 36 N7 14.0037 -1.5757 0.4907 N.2 1 noname -0.2326 37 C26 13.1801 0.0112 -1.1661 C.2 1 noname -0.0040 38 C27 15.3165 -1.4448 0.0982 C.2 1 noname -0.0034 39 C28 14.5296 0.1636 -1.5968 C.2 1 noname -0.0402 40 C29 15.5948 -0.5527 -0.9729 C.2 1 noname -0.0268 41 C30 16.9679 -0.3696 -1.4341 C.3 1 noname 0.0057 42 H1 6.5464 4.3993 -6.6967 H 1 noname 0.0465 43 H2 5.7447 2.6985 -6.8670 H 1 noname 0.0465 44 H3 8.2717 3.0149 -3.9625 H 1 noname 0.0433 45 H4 8.2365 4.2742 -5.3687 H 1 noname 0.0433 46 H5 7.4551 4.5219 -2.5176 H 1 noname 0.0243 47 H6 7.9115 5.7738 -3.6978 H 1 noname 0.0243 48 H7 6.2597 5.1106 -3.6978 H 1 noname 0.0243 49 H8 3.6138 3.7866 -7.9079 H 1 noname 0.0260 50 H9 3.0035 5.2643 -7.1254 H 1 noname 0.0260 51 H10 4.6060 5.2643 -7.9001 H 1 noname 0.0260 52 H11 4.7271 5.1271 -4.0604 H 1 noname 0.0260 53 H12 5.7922 5.8290 -5.3018 H 1 noname 0.0260 54 H13 4.0536 6.2103 -5.3018 H 1 noname 0.0260 55 H14 5.1411 1.3490 0.7087 H 1 noname 0.0630 56 H15 7.3860 1.1873 -3.0618 H 1 noname 0.0630 57 H16 6.9238 -0.0248 1.8265 H 1 noname 0.0639 58 H17 9.1308 -0.1502 -1.9591 H 1 noname 0.0639 59 H18 1.9043 5.3681 -1.2403 H 1 noname 0.0462 60 H19 0.3475 4.4140 -1.7202 H 1 noname 0.0462 61 H20 0.8840 1.7031 -0.1674 H 1 noname 0.0462 62 H21 2.5479 2.1180 0.6223 H 1 noname 0.0462 63 H22 0.4308 6.1917 0.3537 H 1 noname 0.0616 64 H23 1.1271 2.6253 2.3871 H 1 noname 0.0616 65 H24 9.0095 -1.5395 1.2899 H 1 noname 0.1385 66 H25 -1.5396 5.1397 1.1586 H 1 noname 0.0294 67 H26 -1.3380 4.2239 -0.4801 H 1 noname 0.0294 68 H27 -0.9798 2.3383 0.6236 H 1 noname 0.0294 69 H28 -1.1600 3.2583 2.2623 H 1 noname 0.0294 70 H29 11.7000 -2.0282 1.0747 H 1 noname 0.1400 71 H30 12.3715 0.5622 -1.6463 H 1 noname 0.0656 72 H31 16.0926 -2.0161 0.6074 H 1 noname 0.0842 73 H32 14.7516 0.8422 -2.4204 H 1 noname 0.0627 74 H33 17.6314 -0.2811 -0.5738 H 1 noname 0.0280 75 H34 17.2664 -1.2276 -2.0364 H 1 noname 0.0280 76 H35 17.0311 0.5367 -2.0364 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 40 41 1 47 5 42 1 48 5 43 1 49 6 44 1 50 6 45 1 51 10 46 1 52 10 47 1 53 10 48 1 54 15 49 1 55 15 50 1 56 15 51 1 57 16 52 1 58 16 53 1 59 16 54 1 60 18 55 1 61 19 56 1 62 21 57 1 63 22 58 1 64 23 59 1 65 23 60 1 66 24 61 1 67 24 62 1 68 26 63 1 69 27 64 1 70 28 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 41 74 1 80 41 75 1 81 41 76 1 @SUBSTRUCTURE 1 noname 1