@MOLECULE bilirubin 79 82 0 0 0 SMALL USER_CHARGES @ATOM 1 O -6.9364 -0.6602 0.6652 O.3 1 UNL11111111 -0.5707 2 O -3.8060 -0.3778 3.3045 O.3 1 UNL11111111 -0.5673 3 O -7.0605 -0.8582 -1.5512 O.2 1 UNL11111111 -0.5180 4 O -4.3743 -2.4598 2.7460 O.2 1 UNL11111111 -0.5148 5 O 0.8080 3.3773 2.8210 O.2 1 UNL11111111 -0.4431 6 O 4.6764 0.6734 1.0073 O.2 1 UNL11111111 -0.4427 7 N -0.7355 0.4668 -1.8486 N.ar 1 UNL11111111 -0.3280 8 N 0.5857 -2.4914 -1.3895 N.ar 1 UNL11111111 -0.3538 9 N 0.1301 2.8465 0.6841 N.am 1 UNL11111111 -0.5909 10 N 3.4089 -1.1176 0.2982 N.am 1 UNL11111111 -0.5870 11 C -1.7681 -1.8178 -1.9282 C.3 1 UNL11111111 -0.2715 12 C -1.8681 -0.3381 -1.8484 C.ar 1 UNL11111111 0.0449 13 C -0.7448 -2.3517 -1.0005 C.ar 1 UNL11111111 0.0334 14 C -2.9936 0.4898 -1.8188 C.ar 1 UNL11111111 -0.1268 15 C -0.8563 -2.7713 0.3278 C.ar 1 UNL11111111 -0.1085 16 C -2.5311 1.8408 -1.7651 C.ar 1 UNL11111111 -0.0448 17 C 0.4393 -3.2052 0.7512 C.ar 1 UNL11111111 -0.0441 18 C -1.1357 1.8045 -1.7738 C.ar 1 UNL11111111 0.0128 19 C 1.3123 -3.0349 -0.3243 C.ar 1 UNL11111111 0.0166 20 C -4.3998 0.0482 -1.8955 C.3 1 UNL11111111 -0.2306 21 C -2.0936 -2.8075 1.1318 C.3 1 UNL11111111 -0.2292 22 C -3.3713 3.0509 -1.7334 C.3 1 UNL11111111 -0.4234 23 C 0.7848 -3.7572 2.0727 C.3 1 UNL11111111 -0.4230 24 C -4.9626 -0.2027 -0.4905 C.3 1 UNL11111111 -0.3373 25 C -2.3017 -1.4945 1.8996 C.3 1 UNL11111111 -0.3377 26 C -0.1547 2.8667 -1.7545 C.2 1 UNL11111111 -0.2679 27 C 2.7223 -3.3289 -0.4806 C.2 1 UNL11111111 -0.2716 28 C 0.4183 3.3013 -0.6213 C.2 1 UNL11111111 0.1917 29 C 3.6678 -2.4182 -0.1996 C.2 1 UNL11111111 0.2104 30 C 1.4843 4.3395 -0.4722 C.2 1 UNL11111111 0.0516 31 C 5.1519 -2.5117 -0.3531 C.2 1 UNL11111111 -0.0493 32 C -6.3959 -0.6048 -0.5811 C.2 1 UNL11111111 0.6489 33 C -3.5868 -1.5546 2.6600 C.2 1 UNL11111111 0.6448 34 C 5.7151 -1.3582 0.0789 C.2 1 UNL11111111 -0.0620 35 C 1.7652 4.5007 0.8437 C.2 1 UNL11111111 -0.1542 36 C 0.9063 3.5553 1.6392 C.2 1 UNL11111111 0.5881 37 C 4.6198 -0.4297 0.5389 C.2 1 UNL11111111 0.5673 38 C 2.0875 4.9914 -1.6422 C.3 1 UNL11111111 -0.4479 39 C 5.7876 -3.6881 -0.9053 C.2 1 UNL11111111 -0.1305 40 C 7.1199 -0.9450 0.1461 C.3 1 UNL11111111 -0.4344 41 C 2.6954 5.3783 1.5119 C.2 1 UNL11111111 -0.0959 42 C 6.8336 -3.6302 -1.7346 C.2 1 UNL11111111 -0.2750 43 C 2.9293 6.6325 1.1144 C.2 1 UNL11111111 -0.3027 44 H -2.7612 -2.2769 -1.6970 H 1 UNL11111111 0.1880 45 H -1.5623 -2.1260 -2.9824 H 1 UNL11111111 0.1630 46 H 0.1978 0.1381 -1.7549 H 1 UNL11111111 0.3089 47 H 0.9358 -2.3700 -2.3108 H 1 UNL11111111 0.3076 48 H -5.0213 0.8049 -2.4222 H 1 UNL11111111 0.1605 49 H -4.4942 -0.8728 -2.5123 H 1 UNL11111111 0.1557 50 H -2.9764 -3.0147 0.4859 H 1 UNL11111111 0.1551 51 H -2.0709 -3.6593 1.8495 H 1 UNL11111111 0.1615 52 H -2.7742 3.9624 -1.5852 H 1 UNL11111111 0.1529 53 H -3.9267 3.1776 -2.6765 H 1 UNL11111111 0.1548 54 H -4.1140 3.0096 -0.9217 H 1 UNL11111111 0.1575 55 H 1.8638 -3.9449 2.1789 H 1 UNL11111111 0.1539 56 H 0.2725 -4.7178 2.2473 H 1 UNL11111111 0.1563 57 H 0.4899 -3.0782 2.8877 H 1 UNL11111111 0.1590 58 H -4.8514 0.7036 0.1461 H 1 UNL11111111 0.1886 59 H -4.3809 -0.9938 0.0318 H 1 UNL11111111 0.1841 60 H -2.2986 -0.6208 1.2094 H 1 UNL11111111 0.1880 61 H -1.4501 -1.3068 2.5910 H 1 UNL11111111 0.1872 62 H 0.1011 3.3003 -2.7218 H 1 UNL11111111 0.1775 63 H 2.9705 -4.3277 -0.8356 H 1 UNL11111111 0.1796 64 H -0.5856 2.1792 0.8890 H 1 UNL11111111 0.3395 65 H 2.4933 -0.7931 0.5422 H 1 UNL11111111 0.3410 66 H 2.3693 4.2597 -2.4186 H 1 UNL11111111 0.1692 67 H 1.3908 5.7053 -2.1131 H 1 UNL11111111 0.1701 68 H 3.0038 5.5489 -1.3861 H 1 UNL11111111 0.1713 69 H 5.3505 -4.6423 -0.6020 H 1 UNL11111111 0.1601 70 H 7.4045 -0.3435 -0.7356 H 1 UNL11111111 0.1699 71 H 7.3194 -0.3124 1.0304 H 1 UNL11111111 0.1784 72 H 7.8087 -1.8042 0.1922 H 1 UNL11111111 0.1650 73 H 3.1824 4.9526 2.3976 H 1 UNL11111111 0.1706 74 H -7.8751 -0.9586 0.6859 H 1 UNL11111111 0.3546 75 H -4.6600 -0.3443 3.8018 H 1 UNL11111111 0.3566 76 H 7.3079 -4.5087 -2.1448 H 1 UNL11111111 0.1461 77 H 7.2877 -2.7107 -2.0755 H 1 UNL11111111 0.1504 78 H 3.6160 7.2939 1.6150 H 1 UNL11111111 0.1468 79 H 2.4381 7.0968 0.2732 H 1 UNL11111111 0.1445 @BOND 1 45 11 1 2 62 26 1 3 53 22 1 4 49 20 1 5 48 20 1 6 66 38 1 7 47 8 1 8 76 42 1 9 67 38 1 10 77 42 1 11 11 12 1 12 11 44 1 13 11 13 1 14 20 14 1 15 20 24 1 16 12 7 ar 17 12 14 ar 18 7 18 ar 19 7 46 1 20 14 16 ar 21 18 16 ar 22 18 26 1 23 16 22 1 24 26 28 2 25 42 39 2 26 22 52 1 27 22 54 1 28 38 68 1 29 38 30 1 30 3 32 2 31 8 13 ar 32 8 19 ar 33 13 15 ar 34 39 69 1 35 39 31 1 36 63 27 1 37 70 40 1 38 28 30 1 39 28 9 1 40 32 24 1 41 32 1 1 42 24 59 1 43 24 58 1 44 27 19 1 45 27 29 2 46 30 35 2 47 31 29 1 48 31 34 2 49 19 17 ar 50 29 10 1 51 34 40 1 52 34 37 1 53 40 72 1 54 40 71 1 55 79 43 1 56 10 37 am 57 10 65 1 58 15 17 ar 59 15 21 1 60 50 21 1 61 37 6 2 62 1 74 1 63 9 64 1 64 9 36 am 65 17 23 1 66 35 41 1 67 35 36 1 68 43 41 2 69 43 78 1 70 21 51 1 71 21 25 1 72 60 25 1 73 41 73 1 74 36 5 2 75 25 61 1 76 25 33 1 77 23 55 1 78 23 56 1 79 23 57 1 80 33 4 2 81 33 2 1 82 2 75 1