HMDB0014811 RDKit 3D Aprepitant 58 61 0 0 0 0 0 0 0 0999 V2000 2.7417 -2.1269 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -1.3153 -0.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8314 -0.8547 0.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -1.6761 1.0155 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0954 -1.3912 2.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 0.0075 2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 0.7729 1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 0.2200 0.4881 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 0.5290 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 1.9432 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 3.0688 0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4447 4.0670 0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 3.6086 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7795 4.2459 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 2.2725 0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -1.2337 0.7655 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3878 -2.0328 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -2.0682 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -2.9056 -2.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1703 -3.7436 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 -4.5610 -2.1770 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1703 -3.7218 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -2.8983 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2695 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4999 0.8516 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 1.9000 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 3.0587 -2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.9027 -2.9243 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 3.3265 -3.2160 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 4.1556 -1.4271 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 1.9002 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 0.8379 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 0.8131 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5690 -0.3209 1.1737 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5836 1.9580 1.1892 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4411 0.8159 -0.5185 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 -0.2124 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -2.6178 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -1.4200 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -2.9366 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -2.1570 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -2.7375 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 0.3222 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 0.2965 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 1.7939 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 0.9363 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 0.1106 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 0.0125 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 5.1002 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4305 1.5933 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 -1.1971 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -1.4303 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 -2.9249 -3.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8798 -4.3771 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -2.9224 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 0.9047 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 2.7505 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -1.0237 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 8 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 2 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 26 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 32 37 2 0 16 4 1 0 23 17 1 0 37 24 1 0 15 10 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 6 4 42 1 1 6 43 1 0 6 44 1 0 7 45 1 0 7 46 1 0 9 47 1 0 9 48 1 0 12 49 1 0 15 50 1 0 16 51 1 1 18 52 1 0 19 53 1 0 22 54 1 0 23 55 1 0 25 56 1 0 31 57 1 0 37 58 1 0 M END