@MOLECULE 143026 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.4737 -0.0801 -0.1290 O.3 1 noname -0.3534 2 C1 1.9186 1.2055 -0.0605 C.2 1 noname 0.1319 3 C2 0.1344 -0.0442 0.0193 C.2 1 noname 0.0331 4 N1 0.8967 2.0638 0.1281 N.2 1 noname -0.2002 5 N2 3.2039 1.5693 -0.1667 N.3 1 noname -0.0643 6 C3 -0.1992 1.3083 0.1803 C.2 1 noname 0.0475 7 C4 -0.7975 -1.1123 0.0265 C.2 1 noname 0.0063 8 C5 -1.5373 1.6953 0.3615 C.2 1 noname 0.0236 9 C6 -2.1493 -0.7090 0.2080 C.2 1 noname -0.0132 10 C7 -2.5401 0.6703 0.3719 C.2 1 noname -0.0095 11 C8 -3.9275 1.0132 0.5253 C.2 1 noname 0.0234 12 N3 -4.8704 0.0183 0.3840 N.2 1 noname -0.2262 13 C9 -4.3773 2.3483 0.7724 C.2 1 noname -0.0039 14 C10 -6.1953 0.2591 0.4510 C.2 1 noname 0.0248 15 C11 -5.7436 2.6499 0.8769 C.2 1 noname -0.0025 16 C12 -6.6612 1.5899 0.7213 C.2 1 noname -0.0056 17 C13 -7.1388 -0.7359 0.1335 C.2 1 noname -0.0044 18 N4 -7.9828 1.8831 0.7954 N.2 1 noname -0.2393 19 C14 -8.4786 -0.3118 0.0061 C.2 1 noname 0.0154 20 C15 -8.9260 0.9654 0.4526 C.2 1 noname -0.0032 21 N5 -9.2341 -0.9829 -0.9022 N.3 1 noname -0.1215 22 C16 -9.0377 -0.8556 -2.3025 C.3 1 noname 0.0201 23 C17 -10.6039 -1.3276 -0.9091 C.3 1 noname 0.0201 24 C18 -10.5699 -0.7408 -2.3416 C.3 1 noname 0.0360 25 N6 -11.2445 -1.4705 -3.4381 N.3 1 noname -0.2949 26 C19 -12.7433 -1.3987 -3.1973 C.3 1 noname 0.0140 27 C20 -10.7665 -1.0477 -4.8327 C.3 1 noname 0.0115 28 C21 -13.6905 -1.3074 -4.4294 C.3 1 noname 0.0193 29 C22 -11.7086 -0.0984 -5.6424 C.3 1 noname 0.0111 30 N7 -13.1499 -0.5100 -5.5912 N.3 1 noname -0.3010 31 C23 -15.0377 -0.7266 -3.9952 C.3 1 noname -0.0483 32 C24 -13.5137 -1.1678 -6.8451 C.3 1 noname -0.0129 33 H1 3.9264 0.8647 -0.2067 H 1 noname 0.1278 34 H2 3.4501 2.5480 -0.2067 H 1 noname 0.1278 35 H3 -0.5002 -2.1537 -0.0969 H 1 noname 0.0651 36 H4 -1.7874 2.7485 0.4888 H 1 noname 0.0653 37 H5 -2.9139 -1.4856 0.2220 H 1 noname 0.0630 38 H6 -3.6579 3.1595 0.8844 H 1 noname 0.0646 39 H7 -6.0792 3.6686 1.0714 H 1 noname 0.0646 40 H8 -6.8481 -1.7771 -0.0060 H 1 noname 0.0663 41 H9 -9.9786 1.2375 0.5311 H 1 noname 0.0856 42 H10 -8.5418 0.0843 -2.5450 H 1 noname 0.0451 43 H11 -8.6773 -1.7892 -2.7344 H 1 noname 0.0451 44 H12 -10.7344 -2.4098 -0.9010 H 1 noname 0.0451 45 H13 -11.1667 -0.7056 -0.2131 H 1 noname 0.0451 46 H14 -11.1002 0.1804 -2.5831 H 1 noname 0.0494 47 H15 -12.9847 -2.3476 -2.7183 H 1 noname 0.0446 48 H16 -12.8844 -0.4633 -2.6557 H 1 noname 0.0446 49 H17 -9.8569 -0.4745 -4.6534 H 1 noname 0.0444 50 H18 -10.7227 -1.9745 -5.4048 H 1 noname 0.0444 51 H19 -13.8008 -2.3170 -4.8253 H 1 noname 0.0477 52 H20 -11.6719 0.8740 -5.1513 H 1 noname 0.0443 53 H21 -11.4225 -0.1909 -6.6901 H 1 noname 0.0443 54 H22 -15.0898 -0.7041 -2.9066 H 1 noname 0.0247 55 H23 -15.1392 0.2863 -4.3847 H 1 noname 0.0247 56 H24 -15.8439 -1.3482 -4.3847 H 1 noname 0.0247 57 H25 -13.4752 -2.2490 -6.7127 H 1 noname 0.0394 58 H26 -14.5232 -0.8724 -7.1308 H 1 noname 0.0394 59 H27 -12.8138 -0.8724 -7.6268 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 1 26 21 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 28 26 1 33 27 29 1 34 28 30 1 35 28 31 1 36 29 30 1 37 30 32 1 38 5 33 1 39 5 34 1 40 7 35 1 41 8 36 1 42 9 37 1 43 13 38 1 44 15 39 1 45 17 40 1 46 20 41 1 47 22 42 1 48 22 43 1 49 23 44 1 50 23 45 1 51 24 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 31 54 1 60 31 55 1 61 31 56 1 62 32 57 1 63 32 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1