@MOLECULE hematoxylin 36 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4322 3.1858 1.4466 O.3 1 UNL1111111111 -0.5624 2 O 1.8685 1.5810 -0.8725 O.3 1 UNL1111111111 -0.2596 3 O -3.5644 -2.6547 0.5618 O.3 1 UNL1111111111 -0.4521 4 O 3.8947 0.0525 -1.6022 O.3 1 UNL1111111111 -0.4117 5 O -4.7744 -1.0968 -1.3134 O.3 1 UNL1111111111 -0.4921 6 O 4.2969 -2.3984 -0.4662 O.3 1 UNL1111111111 -0.4877 7 C -0.0462 2.2179 0.4970 C.3 1 UNL1111111111 0.2746 8 C -0.0752 0.7846 1.1299 C.3 1 UNL1111111111 -0.1558 9 C -1.1570 2.2720 -0.5808 C.3 1 UNL1111111111 -0.3027 10 C -1.3228 0.1659 0.5526 C.ar 1 UNL1111111111 -0.0174 11 C -1.9177 1.0001 -0.4076 C.ar 1 UNL1111111111 0.0076 12 C 1.3372 2.6040 -0.0373 C.3 1 UNL1111111111 -0.1306 13 C 1.1250 -0.0370 0.7802 C.ar 1 UNL1111111111 -0.1141 14 C 2.0061 0.3909 -0.2199 C.ar 1 UNL1111111111 0.1538 15 C -1.8771 -1.0608 0.8824 C.ar 1 UNL1111111111 -0.1959 16 C -3.0759 0.6237 -1.0725 C.ar 1 UNL1111111111 -0.2492 17 C 1.3497 -1.2617 1.4097 C.ar 1 UNL1111111111 -0.1103 18 C -3.0440 -1.4483 0.2194 C.ar 1 UNL1111111111 0.1934 19 C 3.0768 -0.4181 -0.6275 C.ar 1 UNL1111111111 0.1140 20 C -3.6314 -0.6119 -0.7464 C.ar 1 UNL1111111111 0.1420 21 C 2.4064 -2.0831 1.0240 C.ar 1 UNL1111111111 -0.2710 22 C 3.2483 -1.6617 -0.0015 C.ar 1 UNL1111111111 0.1752 23 H -0.1723 0.8753 2.2400 H 1 UNL1111111111 0.1667 24 H -0.7291 2.3551 -1.5979 H 1 UNL1111111111 0.1717 25 H -1.7950 3.1664 -0.4277 H 1 UNL1111111111 0.1795 26 H 1.2974 3.4701 -0.7243 H 1 UNL1111111111 0.1645 27 H 2.0501 2.8251 0.7755 H 1 UNL1111111111 0.1385 28 H -1.4338 -1.7207 1.6234 H 1 UNL1111111111 0.1779 29 H 0.1070 3.1413 2.2581 H 1 UNL1111111111 0.3173 30 H -3.5327 1.2689 -1.8145 H 1 UNL1111111111 0.1652 31 H 0.6828 -1.5893 2.2071 H 1 UNL1111111111 0.1594 32 H 2.5641 -3.0397 1.5114 H 1 UNL1111111111 0.1631 33 H -4.3773 -2.8520 0.0253 H 1 UNL1111111111 0.3403 34 H 4.5910 -0.6252 -1.8181 H 1 UNL1111111111 0.3315 35 H -5.0903 -0.5163 -2.0459 H 1 UNL1111111111 0.3376 36 H 4.4133 -3.2324 0.0494 H 1 UNL1111111111 0.3388 @BOND 1 1 7 1 2 1 29 1 3 2 12 1 4 2 14 1 5 3 18 1 6 3 33 1 7 4 19 1 8 4 34 1 9 5 20 1 10 5 35 1 11 6 22 1 12 6 36 1 13 7 8 1 14 7 9 1 15 7 12 1 16 8 10 1 17 8 13 1 18 8 23 1 19 9 11 1 20 9 24 1 21 9 25 1 22 10 11 ar 23 10 15 ar 24 11 16 ar 25 12 26 1 26 12 27 1 27 13 14 ar 28 13 17 ar 29 14 19 ar 30 15 18 ar 31 15 28 1 32 16 20 ar 33 16 30 1 34 17 21 ar 35 17 31 1 36 18 20 ar 37 19 22 ar 38 21 22 ar 39 21 32 1