121582148
  -OEChem-06192423263D

 25 26  0     0  0  0  0  0  0999 V2000
    0.7541    0.2687    0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -0.6368    1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    1.2788   -0.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    2.0713   -0.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    1.0539   -0.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -0.8844    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -1.6250   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188   -2.3135    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    0.2384    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    1.4429    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    1.8285    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -0.1238    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -0.7278   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903   -1.8713   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -0.7319    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -1.9289   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -1.3600   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -2.5093   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -3.0821    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    1.7008    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    2.8816    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    1.3951   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386   -0.2305   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810   -2.3056   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -2.4000    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582148

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
69
88
97
63
89
22
79
43
66
81
23
70
56
100
85
78
62
8
11
95
29
94
16
17
57
25
93
72
12
51
31
74
2
35
47
34
13
58
32
33
71
59
55
98
4
65
96
38
80
9
60
46
68
75
37
49
99
76
15
53
61
5
44
3
24
82
87
45
27
84
6
92
40
42
91
10
18
36
64
19
30
41
54
48
83
7
52
86
50
39
73
90
28
21
67
26
77
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.28
10 0.3
11 0.48
12 0.62
13 -0.14
14 -0.3
15 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.57
22 0.37
23 0.15
24 0.15
25 0.15
3 -0.34
4 -0.34
5 -0.73
6 -0.01
7 -0.2
8 -0.2
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 5 donor
5 1 3 4 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
15

> <PUBCHEM_CONFORMER_ID>
073F324400000001

> <PUBCHEM_MMFF94_ENERGY>
13.636

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18413103935690011430
10968037 57 18059582330236112279
11137873 295 18334856108895049047
11769659 78 18340484474167583816
11806522 49 18410854365549824288
12006461 19 18272650121313752094
12824470 246 18131634512878582139
12841375 7 18339083696417081822
14251705 54 18413107255784582191
14251710 61 18343865489439658926
14576447 43 18340486780549269246
15477762 27 18336825385290537484
18186145 218 17531514460957873503
19107657 162 17988076669607587318
20281475 54 18341333387765769041
20291156 8 18413106134718756215
20304884 271 8141788500225823431
20645477 70 18262510524409955575
20671657 53 18040705957311693485
20871999 31 18042124254260229108
21634736 98 18410013264613526518
22646028 28 18343299275564157207
23402539 116 17533226267613909506
27216 239 9943223962128921791
449060 23 18338519625429748970
7364860 26 18340485681306978472

> <PUBCHEM_SHAPE_MULTIPOLES>
261.43
7.25
2.47
0.89
3.03
0.12
0.06
5.71
-1.16
-0.57
-0.27
0.17
0.07
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.844

> <PUBCHEM_SHAPE_VOLUME>
152.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
