HMDB0240206 RDKit 3D Bafetinib 73 77 0 0 0 0 0 0 0 0999 V2000 5.5453 -4.7619 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -4.0633 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -4.7072 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -4.0489 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 -2.7151 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -2.0623 0.4757 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 -0.7219 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 0.1596 0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 -0.1129 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 0.4014 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8901 1.0199 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 1.1544 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 1.9037 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1991 2.2785 0.1639 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1928 3.2822 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5484 2.6492 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2403 1.1719 -0.0532 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2965 0.4285 0.5088 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4712 -0.9123 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3594 1.0940 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9302 1.1230 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 0.6395 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 0.7017 -3.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 0.1228 -3.8867 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 -0.1027 -3.3348 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 1.9874 -3.5730 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 0.0162 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 -2.1038 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 -2.7287 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5789 -2.0933 0.8064 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 -0.7915 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 0.1067 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 1.3295 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 1.7579 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4713 0.8650 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8774 1.2458 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3342 2.4608 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6492 2.7348 -0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5588 1.8219 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1135 0.6275 0.3221 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8114 0.3202 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1032 -0.3468 0.3159 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 -4.8138 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 -5.7883 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 -4.2203 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -5.7423 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -4.5477 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 -2.7247 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 0.3079 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 1.4433 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 2.7533 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1557 1.1551 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9804 3.9125 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1451 3.9492 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1507 2.9935 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0678 2.8957 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0451 0.7793 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5042 -1.4487 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1143 -1.5153 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9846 -0.9391 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1294 1.4948 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7945 1.8747 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2090 0.3521 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3789 0.2006 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0719 1.3271 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -0.3989 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -1.0789 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -2.6792 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 2.0094 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7120 2.7507 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6597 3.2335 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6199 1.9948 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5362 -0.6615 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 17 21 1 0 12 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 22 27 2 0 5 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 35 42 2 0 29 2 1 0 42 31 1 0 27 9 1 0 41 36 1 0 21 14 1 0 1 43 1 0 1 44 1 0 1 45 1 0 3 46 1 0 4 47 1 0 6 48 1 0 10 49 1 0 11 50 1 0 13 51 1 0 13 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 17 57 1 6 19 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 27 66 1 0 28 67 1 0 30 68 1 0 33 69 1 0 34 70 1 0 37 71 1 0 39 72 1 0 41 73 1 0 M END