@MOLECULE 178238 98 103 1 SMALL USER_CHARGES @ATOM 1 O1 -16.1835 -19.1268 4.5662 O.2 1 noname -0.2883 2 C1 -16.5412 -19.2102 3.3714 C.2 1 noname 0.0383 3 N1 -16.8897 -18.0608 2.5133 N.3 1 noname -0.0608 4 C2 -16.6764 -20.4815 2.6118 C.2 1 noname 0.0422 5 C3 -18.3423 -17.7850 2.4939 C.3 1 noname 0.0353 6 C4 -15.9411 -17.3082 1.7910 C.3 1 noname 0.0034 7 C5 -17.9973 -20.8818 2.2553 C.2 1 noname 0.1076 8 C6 -15.5805 -21.3137 2.2050 C.2 1 noname 0.0738 9 C7 -19.1950 -18.8810 1.8033 C.3 1 noname 0.0843 10 C8 -15.7515 -17.9236 0.4031 C.3 1 noname -0.0519 11 O2 -19.1327 -20.1400 2.5107 O.3 1 noname -0.2253 12 N2 -18.1986 -22.0807 1.6474 N.2 1 noname -0.2067 13 N3 -15.9311 -22.4716 1.5955 N.2 1 noname -0.2354 14 C9 -14.1539 -21.1117 2.3082 C.2 1 noname -0.0274 15 C10 -20.6501 -18.4162 1.7167 C.3 1 noname -0.0342 16 C11 -18.5827 -19.1163 0.4211 C.3 1 noname -0.0342 17 C12 -17.1718 -22.9039 1.3232 C.2 1 noname 0.1041 18 C13 -13.2333 -22.1247 1.8314 C.2 1 noname -0.0200 19 C14 -13.6516 -19.8882 2.8518 C.2 1 noname -0.0200 20 N4 -17.3005 -24.1042 0.6735 N.3 1 noname -0.0512 21 C15 -11.8344 -21.9270 1.9033 C.2 1 noname -0.0248 22 C16 -12.2722 -19.6608 2.9307 C.2 1 noname -0.0248 23 C17 -18.0828 -24.2889 -0.5590 C.3 1 noname 0.0380 24 C18 -16.5529 -25.2168 1.2349 C.3 1 noname 0.0299 25 C19 -11.3796 -20.7010 2.4646 C.2 1 noname -0.0064 26 C20 -17.3906 -25.2900 -1.5420 C.3 1 noname 0.0625 27 C21 -18.4044 -23.0366 -1.4072 C.3 1 noname -0.0468 28 C22 -15.5682 -25.7426 0.1491 C.3 1 noname 0.0600 29 N5 -10.0272 -20.6121 2.5396 N.3 1 noname -0.1242 30 O3 -15.9823 -25.5279 -1.2376 O.3 1 noname -0.3783 31 C23 -9.4972 -20.0106 3.6867 C.2 1 noname 0.1202 32 O4 -10.2611 -19.8838 4.6680 O.2 1 noname -0.2544 33 N6 -8.1974 -19.5419 3.8316 N.3 1 noname -0.1232 34 C24 -7.8871 -18.8494 4.9514 C.2 1 noname -0.0050 35 C25 -6.5043 -18.9691 5.2271 C.2 1 noname -0.0197 36 C26 -8.8193 -18.1029 5.7807 C.2 1 noname -0.0197 37 C27 -6.0080 -18.3032 6.3633 C.2 1 noname -0.0094 38 C28 -8.3164 -17.3955 6.8984 C.2 1 noname -0.0094 39 C29 -6.9074 -17.4866 7.1322 C.2 1 noname -0.0108 40 C30 -6.3231 -16.6685 8.2094 C.2 1 noname 0.0139 41 O5 -6.5969 -16.9056 9.4058 O.2 1 noname -0.2951 42 N7 -5.3863 -15.5365 7.8456 N.3 1 noname -0.0679 43 C31 -4.5684 -15.2429 9.0839 C.3 1 noname 0.0076 44 C32 -4.4620 -15.6268 6.6425 C.3 1 noname 0.0076 45 C33 -3.3973 -16.2116 9.4391 C.3 1 noname -0.0241 46 C34 -3.2498 -16.6040 6.7584 C.3 1 noname -0.0241 47 C35 -2.5957 -16.6451 8.1726 C.3 1 noname 0.0115 48 N8 -2.0040 -17.9629 8.3977 N.3 1 noname -0.3062 49 C36 -1.1031 -17.9026 9.5476 C.3 1 noname -0.0133 50 C37 -3.0643 -18.9348 8.6598 C.3 1 noname -0.0133 51 H1 -18.6373 -17.7755 3.5432 H 1 noname 0.0465 52 H2 -18.4458 -16.8831 1.8905 H 1 noname 0.0465 53 H3 -16.3889 -16.3221 1.6671 H 1 noname 0.0433 54 H4 -15.0067 -17.4171 2.3415 H 1 noname 0.0433 55 H5 -15.7624 -19.0106 0.4831 H 1 noname 0.0243 56 H6 -16.5603 -17.5993 -0.2517 H 1 noname 0.0243 57 H7 -14.7967 -17.5993 -0.0108 H 1 noname 0.0243 58 H8 -21.0510 -18.2881 2.7222 H 1 noname 0.0260 59 H9 -20.6971 -17.4668 1.1832 H 1 noname 0.0260 60 H10 -21.2388 -19.1624 1.1832 H 1 noname 0.0260 61 H11 -18.5013 -20.1877 0.2373 H 1 noname 0.0260 62 H12 -19.2189 -18.6645 -0.3399 H 1 noname 0.0260 63 H13 -17.5915 -18.6645 0.3811 H 1 noname 0.0260 64 H14 -13.6024 -23.0589 1.4081 H 1 noname 0.0630 65 H15 -14.3314 -19.1160 3.2119 H 1 noname 0.0630 66 H16 -11.1387 -22.6848 1.5427 H 1 noname 0.0639 67 H17 -11.9096 -18.7166 3.3369 H 1 noname 0.0639 68 H18 -18.9998 -24.6358 -0.0827 H 1 noname 0.0493 69 H19 -15.9656 -24.7984 2.0523 H 1 noname 0.0459 70 H20 -17.2867 -25.9975 1.4350 H 1 noname 0.0459 71 H21 -17.8687 -26.2597 -1.4036 H 1 noname 0.0582 72 H22 -17.3830 -24.8216 -2.5262 H 1 noname 0.0582 73 H23 -18.6202 -22.1964 -0.7473 H 1 noname 0.0247 74 H24 -17.5479 -22.7940 -2.0362 H 1 noname 0.0247 75 H25 -19.2719 -23.2368 -2.0362 H 1 noname 0.0247 76 H26 -14.6529 -25.1591 0.2480 H 1 noname 0.0580 77 H27 -15.5372 -26.8271 0.2538 H 1 noname 0.0580 78 H28 -9.4525 -20.9703 1.7903 H 1 noname 0.1385 79 H29 -7.4871 -19.7025 3.1317 H 1 noname 0.1385 80 H30 -5.8443 -19.5539 4.5864 H 1 noname 0.0639 81 H31 -9.8876 -18.0738 5.5660 H 1 noname 0.0639 82 H32 -4.9596 -18.4164 6.6392 H 1 noname 0.0631 83 H33 -8.9763 -16.8139 7.5422 H 1 noname 0.0631 84 H34 -4.0991 -14.2819 8.8734 H 1 noname 0.0436 85 H35 -5.2812 -15.3334 9.9035 H 1 noname 0.0436 86 H36 -5.0877 -16.0252 5.8438 H 1 noname 0.0436 87 H37 -4.0306 -14.6300 6.5511 H 1 noname 0.0436 88 H38 -2.7051 -15.6398 10.0572 H 1 noname 0.0296 89 H39 -3.8589 -17.1171 9.8327 H 1 noname 0.0296 90 H40 -3.6559 -17.6017 6.5916 H 1 noname 0.0296 91 H41 -2.4848 -16.2083 6.0904 H 1 noname 0.0296 92 H42 -1.8173 -15.8853 8.1027 H 1 noname 0.0467 93 H43 -0.8531 -18.9144 9.8667 H 1 noname 0.0394 94 H44 -0.1918 -17.3742 9.2678 H 1 noname 0.0394 95 H45 -1.5929 -17.3742 10.3656 H 1 noname 0.0394 96 H46 -3.1920 -19.0519 9.7359 H 1 noname 0.0394 97 H47 -3.9971 -18.5826 8.2194 H 1 noname 0.0394 98 H48 -2.7943 -19.8947 8.2194 H 1 noname 0.0394 @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 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 40 41 2 46 40 42 1 47 42 43 1 48 42 44 1 49 43 45 1 50 44 46 1 51 45 47 1 52 46 47 1 53 47 48 1 54 48 49 1 55 48 50 1 56 5 51 1 57 5 52 1 58 6 53 1 59 6 54 1 60 10 55 1 61 10 56 1 62 10 57 1 63 15 58 1 64 15 59 1 65 15 60 1 66 16 61 1 67 16 62 1 68 16 63 1 69 18 64 1 70 19 65 1 71 21 66 1 72 22 67 1 73 23 68 1 74 24 69 1 75 24 70 1 76 26 71 1 77 26 72 1 78 27 73 1 79 27 74 1 80 27 75 1 81 28 76 1 82 28 77 1 83 29 78 1 84 33 79 1 85 35 80 1 86 36 81 1 87 37 82 1 88 38 83 1 89 43 84 1 90 43 85 1 91 44 86 1 92 44 87 1 93 45 88 1 94 45 89 1 95 46 90 1 96 46 91 1 97 47 92 1 98 49 93 1 99 49 94 1 100 49 95 1 101 50 96 1 102 50 97 1 103 50 98 1 @SUBSTRUCTURE 1 noname 1