@MOLECULE CHEMBL178510 55 59 1 SMALL USER_CHARGES @ATOM 1 C1 3.8675 52.7186 17.0306 C.3 1 <0> -0.0914 2 N1 4.5792 53.6224 17.9566 N.pl3 1 <0> -0.1577 3 C2 4.3385 53.4569 19.3544 C.ar 1 <0> 0.3841 4 C3 4.9918 54.3045 20.2586 C.ar 1 <0> -0.1655 5 C4 5.8897 55.3229 19.7169 C.ar 1 <0> -0.1579 6 C5 6.0863 55.4412 18.3834 C.ar 1 <0> -0.1059 7 C6 5.4344 54.5512 17.4095 C.ar 1 <0> 0.5992 8 O1 5.6451 54.6568 16.1975 O.2 1 <0> -0.5482 9 C7 6.9970 56.5081 17.8971 C.ar 1 <0> -0.0492 10 C8 6.4861 57.7284 17.4104 C.ar 1 <0> 0.0999 11 C9 7.3540 58.7513 17.0250 C.ar 1 <0> -0.1233 12 C10 8.7330 58.5705 17.1015 C.ar 1 <0> -0.1065 13 C11 9.2491 57.3575 17.5520 C.ar 1 <0> -0.1233 14 C12 8.3921 56.3280 17.9418 C.ar 1 <0> 0.0999 15 Cl1 9.0934 54.8374 18.4763 Cl 1 <0> -0.1408 16 Cl2 4.7830 58.0063 17.2570 Cl 1 <0> -0.1408 17 C13 4.7179 54.1408 21.6148 C.ar 1 <0> 0.1516 18 N2 3.8480 53.2019 22.0593 N.ar 1 <0> -0.4249 19 C14 3.2549 52.4157 21.1211 C.ar 1 <0> 0.4933 20 N3 3.4728 52.4949 19.7861 N.ar 1 <0> -0.4858 21 N4 2.3591 51.4194 21.5195 N.pl3 1 <0> -0.6210 22 C15 1.6570 51.2294 22.7200 C.ar 1 <0> 0.2337 23 C16 1.3103 52.2971 23.5559 C.ar 1 <0> -0.1624 24 C17 0.5732 52.0668 24.7140 C.ar 1 <0> -0.0936 25 C18 0.1649 50.7713 25.0414 C.ar 1 <0> -0.1142 26 C19 0.5140 49.7023 24.2116 C.ar 1 <0> -0.0936 27 C20 1.2520 49.9345 23.0513 C.ar 1 <0> -0.1624 28 C21 -0.6834 50.5406 26.2858 C.3 1 <0> -0.0761 29 C22 -2.1845 50.7501 26.0048 C.3 1 <0> -0.1321 30 C23 -3.0734 50.6576 27.2621 C.3 1 <0> -0.0969 31 C24 -4.5845 50.7926 26.9666 C.3 1 <0> 0.0370 32 N5 -4.9111 52.0711 26.4266 N.2 1 <0> -0.1636 33 N6 -5.7267 52.5659 27.2403 N.2 1 <0> -0.0223 34 N7 -5.9737 51.8029 28.2228 N.2 1 <0> -0.0223 35 N8 -5.3456 50.7177 28.1683 N.2 1 <0> -0.1636 36 H1 4.2877 52.6938 16.0226 H 1 <0> 0.0871 37 H2 3.8916 51.6944 17.4017 H 1 <0> 0.0871 38 H3 2.8208 53.0145 16.9540 H 1 <0> 0.0871 39 H4 6.3964 55.9980 20.3926 H 1 <0> 0.1848 40 H5 6.9490 59.6916 16.6743 H 1 <0> 0.1495 41 H6 9.4004 59.3663 16.8044 H 1 <0> 0.1441 42 H7 10.3193 57.2138 17.6001 H 1 <0> 0.1495 43 H8 5.1841 54.7654 22.3644 H 1 <0> 0.1662 44 H9 2.0503 50.8496 20.7474 H 1 <0> 0.3281 45 H10 1.5908 53.3108 23.3067 H 1 <0> 0.1458 46 H11 0.3088 52.8947 25.3530 H 1 <0> 0.1358 47 H12 0.2121 48.6943 24.4644 H 1 <0> 0.1358 48 H13 1.5184 49.1022 22.4141 H 1 <0> 0.1458 49 H14 -0.5001 49.5363 26.6715 H 1 <0> 0.0741 50 H15 -0.3470 51.2148 27.0738 H 1 <0> 0.0741 51 H16 -2.3287 51.7266 25.5387 H 1 <0> 0.0819 52 H17 -2.5156 50.0099 25.2735 H 1 <0> 0.0819 53 H18 -2.9087 49.6957 27.7473 H 1 <0> 0.0935 54 H19 -2.7615 51.4126 27.9849 H 1 <0> 0.0935 55 H20 -4.9248 50.0134 26.2819 H 1 <0> 0.2012 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 7 ar 6 2 3 ar 7 3 20 ar 8 3 4 ar 9 4 5 ar 10 4 17 ar 11 5 6 ar 12 5 39 1 13 6 7 ar 14 6 9 1 15 7 8 2 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 16 1 20 11 12 ar 21 11 40 1 22 12 13 ar 23 12 41 1 24 13 14 ar 25 13 42 1 26 14 15 1 27 17 18 ar 28 17 43 1 29 18 19 ar 30 19 20 ar 31 19 21 1 32 21 22 1 33 21 44 1 34 22 27 ar 35 22 23 ar 36 23 24 ar 37 23 45 1 38 24 25 ar 39 24 46 1 40 25 26 ar 41 25 28 1 42 26 27 ar 43 26 47 1 44 27 48 1 45 28 29 1 46 28 49 1 47 28 50 1 48 29 30 1 49 29 51 1 50 29 52 1 51 30 31 1 52 30 53 1 53 30 54 1 54 31 35 1 55 31 32 1 56 31 55 1 57 32 33 2 58 33 34 1 59 34 35 2 @SUBSTRUCTURE 1 <0> 1 GROUP 0 **** 0 ROOT @MOLECULE CHEMBL181285 53 56 1 SMALL USER_CHARGES @ATOM 1 C1 1.6869 49.1221 21.3686 C.3 1 <0> -0.0896 2 N1 1.2647 50.2242 22.2576 N.pl3 1 <0> -0.1592 3 C2 1.9885 51.4509 22.1724 C.ar 1 <0> 0.3906 4 C3 1.6079 52.5161 22.9987 C.ar 1 <0> -0.1817 5 C4 0.4665 52.3323 23.8767 C.ar 1 <0> -0.1449 6 C5 -0.2025 51.1612 23.9096 C.ar 1 <0> -0.1250 7 C6 0.1951 49.9998 23.0971 C.ar 1 <0> 0.6032 8 O1 -0.4017 48.9220 23.1708 O.2 1 <0> -0.5616 9 C7 -1.3962 51.0964 24.7836 C.ar 1 <0> -0.0389 10 C8 -1.2581 50.8470 26.1598 C.ar 1 <0> 0.0993 11 C9 -2.3738 50.8900 26.9979 C.ar 1 <0> -0.1257 12 C10 -3.6361 51.1557 26.4751 C.ar 1 <0> -0.1114 13 C11 -3.7855 51.3902 25.1104 C.ar 1 <0> -0.1257 14 C12 -2.6754 51.3652 24.2651 C.ar 1 <0> 0.0993 15 Cl1 -2.9084 51.6945 22.5809 Cl 1 <0> -0.1403 16 Cl2 0.2880 50.5042 26.8566 Cl 1 <0> -0.1403 17 C13 2.3334 53.6973 22.9207 C.ar 1 <0> 0.1509 18 N2 3.3607 53.8340 22.0577 N.ar 1 <0> -0.4101 19 C14 3.6578 52.7739 21.2585 C.ar 1 <0> 0.4920 20 N3 3.0245 51.5749 21.2919 N.ar 1 <0> -0.5052 21 N4 4.6467 52.9179 20.2783 N.pl3 1 <0> -0.5923 22 C15 5.4667 54.0224 19.9912 C.ar 1 <0> 0.1568 23 C16 5.8935 54.8945 20.9964 C.ar 1 <0> -0.1270 24 C17 6.7093 55.9724 20.6856 C.ar 1 <0> -0.1620 25 C18 7.1008 56.2054 19.3724 C.ar 1 <0> 0.1648 26 C19 6.6862 55.3292 18.3589 C.ar 1 <0> -0.1620 27 C20 5.8786 54.2352 18.6739 C.ar 1 <0> -0.1270 28 O2 7.8914 57.3141 19.1827 O.3 1 <0> -0.3637 29 C21 8.2959 57.7049 17.8759 C.3 1 <0> 0.1776 30 C22 9.0807 59.0158 18.0400 C.3 1 <0> -0.1579 31 C23 9.6624 59.5694 16.7141 C.3 1 <0> -0.0912 32 C24 10.5519 60.8138 16.9067 C.2 1 <0> 0.6099 33 O3 10.6918 61.2938 18.0552 O.co2 1 <0> -0.7685 34 O4 11.0930 61.2738 15.8793 O.co2 1 <0> -0.7685 35 H1 0.9223 48.3548 21.2457 H 1 <0> 0.0855 36 H2 1.9115 49.4915 20.3673 H 1 <0> 0.0855 37 H3 2.5892 48.6506 21.7614 H 1 <0> 0.0855 38 H4 0.1250 53.1608 24.4804 H 1 <0> 0.1812 39 H5 -2.2594 50.6781 28.0520 H 1 <0> 0.1464 40 H6 -4.4985 51.1661 27.1269 H 1 <0> 0.1402 41 H7 -4.7668 51.5940 24.7082 H 1 <0> 0.1464 42 H8 2.0880 54.5556 23.5293 H 1 <0> 0.1634 43 H9 4.7287 52.1264 19.6516 H 1 <0> 0.3194 44 H10 5.6392 54.7302 22.0318 H 1 <0> 0.1385 45 H11 7.0468 56.6267 21.4728 H 1 <0> 0.1468 46 H12 6.9816 55.4810 17.3325 H 1 <0> 0.1468 47 H13 5.5607 53.5610 17.8907 H 1 <0> 0.1385 48 H14 8.9292 56.9356 17.4293 H 1 <0> 0.0242 49 H15 7.4273 57.8587 17.2326 H 1 <0> 0.0242 50 H16 8.4232 59.7646 18.4875 H 1 <0> 0.0829 51 H17 9.8915 58.8424 18.7505 H 1 <0> 0.0829 52 H18 10.2595 58.8019 16.2210 H 1 <0> 0.0486 53 H19 8.8516 59.8343 16.0356 H 1 <0> 0.0486 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 7 ar 6 2 3 ar 7 3 20 ar 8 3 4 ar 9 4 5 ar 10 4 17 ar 11 5 6 ar 12 5 38 1 13 6 7 ar 14 6 9 1 15 7 8 2 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 16 1 20 11 12 ar 21 11 39 1 22 12 13 ar 23 12 40 1 24 13 14 ar 25 13 41 1 26 14 15 1 27 17 18 ar 28 17 42 1 29 18 19 ar 30 19 20 ar 31 19 21 1 32 21 22 1 33 21 43 1 34 22 27 ar 35 22 23 ar 36 23 24 ar 37 23 44 1 38 24 25 ar 39 24 45 1 40 25 26 ar 41 25 28 1 42 26 27 ar 43 26 46 1 44 27 47 1 45 28 29 1 46 29 30 1 47 29 48 1 48 29 49 1 49 30 31 1 50 30 50 1 51 30 51 1 52 31 32 1 53 31 52 1 54 31 53 1 55 32 33 2 56 32 34 1 @SUBSTRUCTURE 1 <0> 1 GROUP 0 **** 0 ROOT