14299177
-OEChem-09042101433D
43 42 0 1 0 0 0 0 0999 V2000
-1.4143 0.8883 1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7732 3.6978 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 2.5453 -1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 0.2981 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6405 -1.5914 1.7279 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1531 -2.2747 -0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -0.5520 -0.4958 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1057 -0.9996 0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8972 1.3188 0.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2451 0.8999 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1134 -1.7226 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 -0.3205 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 0.1654 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0339 0.6003 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2590 -0.6790 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 -2.8939 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3757 2.5518 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 -1.9320 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7092 -0.1589 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4741 -1.7584 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 1.5456 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 0.6901 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 1.7462 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 -1.3496 -1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7317 -2.0777 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 -1.1849 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9890 -0.1263 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8284 0.8893 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 1.4929 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5123 0.3187 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0613 -0.2992 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 -0.8337 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9402 0.1702 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 -2.5582 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 -3.6118 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7661 -3.4296 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 -1.9221 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1946 -2.4161 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1836 -2.7791 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9961 -1.7752 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8075 -1.5047 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5493 -3.0754 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 4.4951 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 1 0 0 0 0
2 43 1 0 0 0 0
3 17 2 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 18 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14299177
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
40
10
56
19
3
79
86
29
16
13
22
12
69
60
83
25
33
46
38
37
55
18
27
93
89
53
84
59
28
77
47
67
43
72
23
54
64
6
63
45
82
68
62
51
9
35
11
90
85
49
36
75
73
57
66
58
24
70
32
4
61
52
31
20
5
34
26
71
15
74
44
7
17
30
88
76
2
21
81
39
8
95
94
14
48
50
87
42
41
65
80
91
78
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
13 0.57
17 0.66
18 0.27
2 -0.65
3 -0.57
31 0.37
37 0.36
38 0.36
4 -0.73
41 0.36
42 0.36
43 0.5
5 -0.99
6 -0.99
8 0.33
9 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 14 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 2 3 17 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
00DA302900000001
> <PUBCHEM_MMFF94_ENERGY>
16.09
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879
> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 18202559596749056832
12553582 1 18113900425288374146
12760667 363 18261956228852715026
12788726 201 18044929074295068920
14178000 29 18411694426455528116
15534591 1 11386365954301320369
17492 89 18195804304914831135
17539 30 18190734246277004988
18186145 218 16732978777665406657
19141452 34 18271810068712808619
20600515 1 16702037369540508993
20626108 58 18271231832928985486
20645477 70 18044370771390747099
20671657 53 18410857702106391061
21069387 34 18338796839915069927
21756936 100 8358246043599380046
23402539 116 18341327816956283542
23419403 2 17844217753403446824
23500284 214 9655283844362383878
23526113 38 18041554861972128968
23532345 88 18124873714436762429
23559900 14 18059563724236981928
3286 77 17775563139827351866
53777708 50 18126850632407225725
559249 180 18343299232931229159
6049 1 17315363784856191713
621550 5 16010751392633927713
81228 2 18118135675269711536
88748 71 18125437759739505591
> <PUBCHEM_SHAPE_MULTIPOLES>
337.88
9.88
3.46
1.3
10.73
1.52
0.23
-11.01
-1.26
0.86
-1.19
-1.22
-0.15
-0.96
> <PUBCHEM_SHAPE_SELFOVERLAP>
639.197
> <PUBCHEM_SHAPE_VOLUME>
207.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$