@MOLECULE 50315081 83 88 1 SMALL USER_CHARGES @ATOM 1 O1 14.2511 9.2832 -5.7731 O.2 1 noname -0.2544 2 C1 13.3260 8.4429 -5.7508 C.2 1 noname 0.1199 3 N1 12.0774 8.8288 -5.4547 N.3 1 noname -0.1293 4 N2 13.5828 7.1563 -6.0232 N.3 1 noname -0.1234 5 C2 11.8206 10.1155 -5.1824 C.2 1 noname -0.0326 6 C3 14.8314 6.7704 -6.3193 C.2 1 noname -0.0025 7 C4 10.5254 10.5157 -4.8752 C.2 1 noname -0.0238 8 C5 12.8493 11.0499 -5.2071 C.2 1 noname -0.0238 9 C6 15.2316 5.4442 -5.9776 C.2 1 noname -0.0216 10 C7 15.6995 7.7080 -6.9630 C.2 1 noname -0.0216 11 C8 10.2590 11.8504 -4.5927 C.2 1 noname -0.0221 12 C9 12.5829 12.3845 -4.9246 C.2 1 noname -0.0221 13 C10 16.5703 5.0412 -6.2883 C.2 1 noname -0.0110 14 C11 17.0308 7.2942 -7.2670 C.2 1 noname -0.0110 15 C12 11.2877 12.7848 -4.6174 C.2 1 noname 0.0016 16 C13 17.4762 5.9601 -6.9232 C.2 1 noname -0.0178 17 O2 11.0290 14.0810 -4.3430 O.3 1 noname -0.2746 18 C14 18.8090 5.5315 -7.1972 C.2 1 noname 0.0804 19 C15 10.7007 14.7628 -5.5446 C.3 1 noname 0.0661 20 N3 19.6706 6.3910 -7.8416 N.2 1 noname -0.2419 21 N4 19.2623 4.2782 -6.8683 N.2 1 noname -0.2418 22 C16 10.4074 16.2319 -5.2337 C.3 1 noname 0.0217 23 C17 20.9464 6.0206 -8.0777 C.2 1 noname 0.0973 24 C18 20.5461 3.8918 -7.1219 C.2 1 noname 0.0974 25 N5 10.0694 16.9338 -6.4708 N.3 1 noname -0.3070 26 N6 21.3278 4.8012 -7.6975 N.2 1 noname -0.2287 27 N7 21.9050 6.7354 -8.7305 N.3 1 noname -0.0519 28 N8 21.1857 2.6733 -7.1593 N.3 1 noname -0.0496 29 C19 9.7892 18.3376 -6.1737 C.3 1 noname -0.0135 30 C20 11.1928 16.8477 -7.4025 C.3 1 noname -0.0135 31 C21 21.6488 7.2445 -10.0584 C.3 1 noname 0.0380 32 C22 23.2493 6.7620 -8.1885 C.3 1 noname 0.0299 33 C23 20.7654 1.6708 -8.0956 C.3 1 noname 0.0412 34 C24 22.6001 2.4923 -6.8719 C.3 1 noname 0.0412 35 C25 22.8967 7.1581 -11.0260 C.3 1 noname 0.0625 36 C26 20.4711 6.4879 -10.6762 C.3 1 noname -0.0468 37 C27 24.2007 6.0204 -9.1806 C.3 1 noname 0.0600 38 C28 20.8950 0.2328 -7.4503 C.3 1 noname 0.0628 39 C29 21.8793 1.9431 -9.1553 C.3 1 noname -0.0332 40 C30 22.7713 1.1333 -6.0991 C.3 1 noname 0.0628 41 C31 23.1119 2.4605 -8.3512 C.3 1 noname -0.0332 42 O3 23.9887 6.2804 -10.6046 O.3 1 noname -0.3783 43 O4 22.2454 0.0325 -6.9117 O.3 1 noname -0.3780 44 H1 11.3299 8.1498 -5.4367 H 1 noname 0.1385 45 H2 12.8353 6.4773 -6.0052 H 1 noname 0.1385 46 H3 9.7186 9.7830 -4.8558 H 1 noname 0.0640 47 H4 13.8650 10.7360 -5.4480 H 1 noname 0.0640 48 H5 14.5354 4.7593 -5.4937 H 1 noname 0.0639 49 H6 15.3556 8.7111 -7.2152 H 1 noname 0.0639 50 H7 9.2433 12.1643 -4.3518 H 1 noname 0.0650 51 H8 13.3897 13.1172 -4.9440 H 1 noname 0.0650 52 H9 16.9006 4.0323 -6.0408 H 1 noname 0.0630 53 H10 17.7051 7.9946 -7.7599 H 1 noname 0.0630 54 H11 11.6007 14.7206 -6.1581 H 1 noname 0.0585 55 H12 9.7783 14.3018 -5.8978 H 1 noname 0.0585 56 H13 9.5104 16.2644 -4.6154 H 1 noname 0.0454 57 H14 11.3328 16.6832 -4.8757 H 1 noname 0.0454 58 H15 9.7605 18.4816 -5.0937 H 1 noname 0.0394 59 H16 10.5719 18.9631 -6.6030 H 1 noname 0.0394 60 H17 8.8264 18.6146 -6.6030 H 1 noname 0.0394 61 H18 12.1250 16.7762 -6.8421 H 1 noname 0.0394 62 H19 11.0775 15.9639 -8.0301 H 1 noname 0.0394 63 H20 11.2135 17.7387 -8.0301 H 1 noname 0.0394 64 H21 21.3971 8.2863 -9.8601 H 1 noname 0.0493 65 H22 23.5361 7.8133 -8.1631 H 1 noname 0.0459 66 H23 23.2057 6.1865 -7.2638 H 1 noname 0.0459 67 H24 19.7299 1.7725 -8.4205 H 1 noname 0.0496 68 H25 23.0614 3.2553 -6.2450 H 1 noname 0.0496 69 H26 22.5461 6.7055 -11.9535 H 1 noname 0.0582 70 H27 23.3533 8.1478 -11.0410 H 1 noname 0.0582 71 H28 19.8424 6.0839 -9.8828 H 1 noname 0.0247 72 H29 19.8850 7.1691 -11.2930 H 1 noname 0.0247 73 H30 20.8471 5.6716 -11.2930 H 1 noname 0.0247 74 H31 25.2046 6.4004 -8.9914 H 1 noname 0.0580 75 H32 23.9920 4.9558 -9.0745 H 1 noname 0.0580 76 H33 20.2328 0.1934 -6.5854 H 1 noname 0.0583 77 H34 20.7931 -0.5024 -8.2486 H 1 noname 0.0583 78 H35 22.1539 0.9854 -9.5976 H 1 noname 0.0284 79 H36 21.5360 2.7588 -9.7915 H 1 noname 0.0284 80 H37 23.8387 0.9366 -5.9986 H 1 noname 0.0583 81 H38 22.1379 1.1692 -5.2128 H 1 noname 0.0583 82 H39 23.3097 3.4862 -8.6625 H 1 noname 0.0284 83 H40 23.8981 1.7087 -8.4207 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 23 26 2 28 23 27 1 29 24 28 1 30 24 26 1 31 25 29 1 32 25 30 1 33 31 27 1 34 27 32 1 35 28 33 1 36 28 34 1 37 31 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 33 39 1 42 34 40 1 43 34 41 1 44 35 42 1 45 37 42 1 46 38 43 1 47 39 41 1 48 40 43 1 49 3 44 1 50 4 45 1 51 7 46 1 52 8 47 1 53 9 48 1 54 10 49 1 55 11 50 1 56 12 51 1 57 13 52 1 58 14 53 1 59 19 54 1 60 19 55 1 61 22 56 1 62 22 57 1 63 29 58 1 64 29 59 1 65 29 60 1 66 30 61 1 67 30 62 1 68 30 63 1 69 31 64 1 70 32 65 1 71 32 66 1 72 33 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 36 73 1 79 37 74 1 80 37 75 1 81 38 76 1 82 38 77 1 83 39 78 1 84 39 79 1 85 40 80 1 86 40 81 1 87 41 82 1 88 41 83 1 @SUBSTRUCTURE 1 noname 1