@MOLECULE 50302276 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1458 0.4960 -3.5952 O.3 1 noname -0.3786 2 C1 0.2120 0.3016 -4.0971 C.3 1 noname 0.0600 3 C2 -1.6434 -0.3440 -2.5054 C.3 1 noname 0.0600 4 C3 1.2816 0.0972 -2.9776 C.3 1 noname 0.0296 5 C4 -0.5489 -0.9916 -1.6050 C.3 1 noname 0.0296 6 N1 0.6957 -0.2310 -1.6971 N.3 1 noname -0.0522 7 C5 1.2411 0.2906 -0.5591 C.2 1 noname 0.1088 8 N2 2.5642 0.2636 -0.1613 N.2 1 noname -0.1971 9 N3 0.3418 0.9175 0.2312 N.2 1 noname -0.2148 10 C6 2.9620 0.8374 1.0140 C.2 1 noname 0.1320 11 C7 0.7088 1.5053 1.3909 C.2 1 noname 0.1088 12 N4 2.0199 1.4564 1.7933 N.2 1 noname -0.1971 13 N5 4.2122 0.7966 1.3859 N.2 1 noname -0.1060 14 N6 -0.3074 2.1174 2.0628 N.3 1 noname -0.0522 15 N7 4.5530 1.3129 2.4374 N.2 1 noname -0.1519 16 C8 -0.6031 1.7713 3.4373 C.3 1 noname 0.0296 17 C9 -1.2238 2.9713 1.3305 C.3 1 noname 0.0296 18 C10 5.8703 1.2699 2.8292 C.3 1 noname 0.0857 19 C11 -2.1493 1.6594 3.7435 C.3 1 noname 0.0600 20 C12 -2.6299 2.2865 1.3188 C.3 1 noname 0.0600 21 C13 6.0192 1.9523 4.1114 C.2 1 noname -0.0385 22 O2 -3.0400 1.6617 2.5733 O.3 1 noname -0.3786 23 C14 7.2699 2.0383 4.7118 C.2 1 noname -0.0238 24 C15 4.9103 2.5159 4.7316 C.2 1 noname -0.0238 25 C16 7.4116 2.6879 5.9324 C.2 1 noname 0.0360 26 C17 5.0520 3.1656 5.9522 C.2 1 noname 0.0360 27 O3 8.6263 2.7714 6.5156 O.3 1 noname -0.2652 28 C18 6.3027 3.2516 6.5527 C.2 1 noname 0.0494 29 O4 3.9750 3.7130 6.5546 O.3 1 noname -0.2652 30 C19 9.2803 3.9541 6.0797 C.3 1 noname 0.0424 31 O5 6.4403 3.8825 7.7382 O.3 1 noname -0.2574 32 C20 3.8255 5.0583 6.1255 C.3 1 noname 0.0424 33 C21 6.2605 2.9503 8.7942 C.3 1 noname 0.0425 34 H1 0.1623 -0.6272 -4.6652 H 1 noname 0.0580 35 H2 0.4525 1.2372 -4.6021 H 1 noname 0.0580 36 H3 -2.2039 0.3436 -1.8721 H 1 noname 0.0580 37 H4 -2.1575 -1.1614 -3.0110 H 1 noname 0.0580 38 H5 1.8705 -0.7807 -3.2436 H 1 noname 0.0459 39 H6 1.7747 1.0559 -2.8167 H 1 noname 0.0459 40 H7 -0.8723 -0.8958 -0.5685 H 1 noname 0.0459 41 H8 -0.3200 -1.9749 -2.0158 H 1 noname 0.0459 42 H9 -0.1713 0.7782 3.5617 H 1 noname 0.0459 43 H10 -0.2144 2.6107 4.0139 H 1 noname 0.0459 44 H11 -1.2969 3.8920 1.9093 H 1 noname 0.0459 45 H12 -0.8488 2.9991 0.3074 H 1 noname 0.0459 46 H13 6.0981 0.2154 2.9846 H 1 noname 0.0585 47 H14 6.4198 1.8419 2.0816 H 1 noname 0.0585 48 H15 -2.3111 0.6800 4.1937 H 1 noname 0.0580 49 H16 -2.4288 2.5619 4.2871 H 1 noname 0.0580 50 H17 -3.3640 3.0774 1.1649 H 1 noname 0.0580 51 H18 -2.5693 1.4550 0.6167 H 1 noname 0.0580 52 H19 8.1394 1.5963 4.2254 H 1 noname 0.0654 53 H20 3.9295 2.4485 4.2607 H 1 noname 0.0654 54 H21 9.6003 4.5327 6.9463 H 1 noname 0.0535 55 H22 10.1501 3.6879 5.4792 H 1 noname 0.0535 56 H23 8.5925 4.5493 5.4792 H 1 noname 0.0535 57 H24 3.7529 5.7112 6.9953 H 1 noname 0.0535 58 H25 4.6889 5.3465 5.5258 H 1 noname 0.0535 59 H26 2.9198 5.1500 5.5258 H 1 noname 0.0535 60 H27 6.3277 1.9366 8.3993 H 1 noname 0.0535 61 H28 7.0352 3.0994 9.5463 H 1 noname 0.0535 62 H29 5.2805 3.0994 9.2474 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 12 1 16 13 15 2 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 22 1 25 21 23 2 26 21 24 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 28 2 31 26 29 1 32 26 28 1 33 27 30 1 34 28 31 1 35 29 32 1 36 31 33 1 37 2 34 1 38 2 35 1 39 3 36 1 40 3 37 1 41 4 38 1 42 4 39 1 43 5 40 1 44 5 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 23 52 1 56 24 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 32 57 1 61 32 58 1 62 32 59 1 63 33 60 1 64 33 61 1 65 33 62 1 @SUBSTRUCTURE 1 noname 1