@MOLECULE 50314320 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 2.0383 -1.3224 0.0379 O.2 1 noname -0.2814 2 C1 1.4114 -0.2731 -0.2236 C.2 1 noname 0.1034 3 C2 0.1957 0.3007 0.3181 C.2 1 noname 0.0282 4 C3 1.6437 0.7853 -1.1655 C.2 1 noname 0.0581 5 C4 -0.2081 1.4517 -0.3660 C.2 1 noname 0.0458 6 C5 -0.5629 -0.1866 1.3873 C.2 1 noname 0.0207 7 O2 0.6700 1.7093 -1.3342 O.3 1 noname -0.1846 8 C6 2.8083 0.8548 -1.8102 C.2 1 noname 0.0299 9 C7 -1.3800 2.2009 -0.0719 C.2 1 noname -0.0014 10 C8 -1.7505 0.5637 1.7217 C.2 1 noname -0.0134 11 C9 3.2839 1.8684 -2.6367 C.2 1 noname -0.0168 12 C10 -2.1527 1.7253 1.0065 C.2 1 noname -0.0026 13 N1 -2.6045 0.2849 2.7321 N.3 1 noname -0.1269 14 C11 4.4439 1.8743 -3.4098 C.2 1 noname -0.0337 15 C12 2.7387 3.1563 -2.7484 C.2 1 noname -0.0980 16 C13 -2.0832 -0.3527 3.8536 C.2 1 noname 0.1208 17 C14 5.4536 0.9106 -3.7813 C.2 1 noname -0.0062 18 C15 4.5639 3.2002 -3.8742 C.2 1 noname 0.0770 19 N2 3.5244 3.9478 -3.4930 N.3 1 noname -0.0242 20 O3 -0.8472 -0.5329 3.9020 O.2 1 noname -0.2543 21 N3 -2.8518 -0.8044 4.9287 N.3 1 noname -0.1180 22 N4 5.4029 -0.4394 -3.4542 N.3 1 noname -0.1279 23 C16 6.5511 1.3865 -4.5762 C.2 1 noname -0.0626 24 N5 5.6383 3.5957 -4.6125 N.2 1 noname -0.2869 25 C17 3.2980 5.3027 -3.8110 C.3 1 noname -0.0597 26 C18 -2.2054 -1.4282 5.9554 C.2 1 noname 0.0128 27 C19 4.2317 -1.2333 -3.8253 C.3 1 noname 0.0038 28 C20 6.5500 -1.1068 -2.8460 C.3 1 noname 0.0038 29 C21 6.6383 2.7386 -4.9741 C.2 1 noname -0.0081 30 C22 -3.0577 -1.8177 7.0223 C.2 1 noname 0.0221 31 C23 -0.7936 -1.7279 6.0803 C.2 1 noname -0.0159 32 C24 4.4861 -2.7397 -4.1661 C.3 1 noname -0.0288 33 C25 7.0945 -2.2028 -3.8106 C.3 1 noname -0.0288 34 N6 -2.4674 -2.4428 8.0770 N.2 1 noname -0.2473 35 C26 -0.1890 -2.3776 7.1802 C.2 1 noname -0.0194 36 C27 5.9817 -3.0617 -4.4930 C.3 1 noname 0.0353 37 C28 -1.1289 -2.7239 8.1905 C.2 1 noname -0.0041 38 C29 6.2399 -4.4774 -4.2465 C.2 1 noname 0.0417 39 O4 6.6293 -5.2133 -5.1789 O.2 1 noname -0.2947 40 N7 6.0593 -4.9879 -3.0208 N.3 1 noname -0.0736 41 C30 6.3086 -6.3551 -2.7827 C.3 1 noname -0.0061 42 C31 5.6200 -4.1578 -1.9691 C.3 1 noname -0.0061 43 H1 -0.2515 -1.0849 1.9205 H 1 noname 0.0648 44 H2 3.4433 -0.0152 -1.6427 H 1 noname 0.0658 45 H3 -1.6685 3.0860 -0.6388 H 1 noname 0.0651 46 H4 -3.0621 2.2563 1.2877 H 1 noname 0.0640 47 H5 -3.5788 0.5391 2.6534 H 1 noname 0.1385 48 H6 1.8059 3.5042 -2.3048 H 1 noname 0.0798 49 H7 -3.8538 -0.6826 4.9630 H 1 noname 0.1385 50 H8 7.3406 0.7019 -4.8864 H 1 noname 0.0655 51 H9 3.2015 5.8804 -2.8918 H 1 noname 0.0436 52 H10 4.1366 5.6842 -4.3935 H 1 noname 0.0436 53 H11 2.3810 5.3908 -4.3935 H 1 noname 0.0436 54 H12 3.6114 -1.2172 -2.9292 H 1 noname 0.0435 55 H13 3.8773 -0.7621 -4.7420 H 1 noname 0.0435 56 H14 7.3168 -0.3384 -2.7470 H 1 noname 0.0435 57 H15 6.1612 -1.6063 -1.9586 H 1 noname 0.0435 58 H16 7.4754 3.1197 -5.5591 H 1 noname 0.0840 59 H17 -4.1334 -1.6419 7.0314 H 1 noname 0.0856 60 H18 -0.1237 -1.4375 5.2710 H 1 noname 0.0640 61 H19 4.2527 -3.2952 -3.2578 H 1 noname 0.0287 62 H20 3.9309 -2.9366 -5.0832 H 1 noname 0.0287 63 H21 7.5923 -1.6653 -4.6177 H 1 noname 0.0287 64 H22 7.6607 -2.8926 -3.1847 H 1 noname 0.0287 65 H23 0.8788 -2.5873 7.2421 H 1 noname 0.0639 66 H24 6.0876 -2.8623 -5.5594 H 1 noname 0.0398 67 H25 -0.8064 -3.2315 9.0996 H 1 noname 0.0839 68 H26 6.3417 -6.5367 -1.7084 H 1 noname 0.0399 69 H27 5.5128 -6.9524 -3.2278 H 1 noname 0.0399 70 H28 7.2639 -6.6331 -3.2278 H 1 noname 0.0399 71 H29 5.2736 -4.7746 -1.1398 H 1 noname 0.0399 72 H30 6.4446 -3.5285 -1.6342 H 1 noname 0.0399 73 H31 4.8021 -3.5285 -2.3202 H 1 noname 0.0399 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 33 36 1 41 34 37 2 42 35 37 1 43 36 38 1 44 38 39 2 45 38 40 1 46 40 41 1 47 40 42 1 48 6 43 1 49 8 44 1 50 9 45 1 51 12 46 1 52 13 47 1 53 15 48 1 54 21 49 1 55 23 50 1 56 25 51 1 57 25 52 1 58 25 53 1 59 27 54 1 60 27 55 1 61 28 56 1 62 28 57 1 63 29 58 1 64 30 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 35 65 1 71 36 66 1 72 37 67 1 73 41 68 1 74 41 69 1 75 41 70 1 76 42 71 1 77 42 72 1 78 42 73 1 @SUBSTRUCTURE 1 noname 1