18593118
  -OEChem-04242418513D

 40 43  0     0  0  0  0  0  0999 V2000
    6.2377   -0.9247    0.1011 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    0.4610    2.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.6982    1.6196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -0.6112   -0.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    1.6701   -0.7798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    0.1882    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    1.6439   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -2.5530    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -1.9959   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890   -0.3283    1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    2.3346   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    2.3247    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -3.9354    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -2.8492   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221    3.7061   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    3.6963   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -4.7755   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -4.2332   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    4.3870   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.9454    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    1.6113    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    0.9122    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    0.3466   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    0.2804    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -0.2850   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443   -0.3181    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -2.1040    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    1.7995    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -4.3647    1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -2.4411   -2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    4.2540   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    4.2261   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -5.8519   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -4.8879   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    5.4548   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.0633    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    1.3741    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    0.3561   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    0.2543    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -0.7517   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18593118

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
16
17
20
11
7
23
26
8
15
25
12
9
24
21
14
5
6
19
4
2
10
3
18
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.19
10 0.63
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.09
21 0.3
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.19
27 0.37
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.06
37 0.15
38 0.15
39 0.15
4 -0.63
40 0.15
5 -0.63
6 0.36
7 0.09
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 20 22 23 24 25 26 rings
6 3 4 6 8 9 10 rings
6 7 11 12 15 16 19 rings
6 8 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
011BB55E00000001

> <PUBCHEM_MMFF94_ENERGY>
77.9975

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 17257930400239428053
10483366 6 18268127865187277095
107951 10 17751655242501430754
11014199 57 18122063371490977434
11524674 6 18126554618924046334
11720765 8 17267193141435805879
12107183 9 17978809122880135883
12156800 1 16121555647116145534
12553582 1 17905333175409523462
12788726 201 18187940532942806376
13004483 165 18266452303391122345
133893 2 17191510001651287241
13540713 4 17178567659488855757
13785724 45 17906754826670286975
138480 1 16753527185362539766
14659021 117 18191011491127283922
14844126 61 18335411383610018144
15927050 60 17908982111311248229
15961568 22 16465287991717829266
16719943 64 18194398884399224086
16728300 4 17750225929231086419
20028762 73 18413392030256148565
20775530 9 17836646696970977650
21033648 29 18127958738196756408
21133410 230 17542556726954989099
21133410 52 16542407291540801540
21421861 104 17114686553241226019
22956985 138 17322956647101502563
23419403 2 17040962705192430593
23598288 3 18041857188962229724
23728640 28 18335979792103076801
238918 7 18268160759871960011
249999 5 17546443376131667301
3027735 51 18271231738835110551
3298306 158 17762618395732644710
3411729 13 17543347155767440873
5080951 261 17896575355500383336
508706 21 18342464720838488022
5265222 85 18121514457859497116
532947 4 17692531109262372190
5385378 56 17764311635229924369
613672 6 17834089211571351026
7097593 13 17548435042707978531
9981440 41 18120094983467884793

> <PUBCHEM_SHAPE_MULTIPOLES>
506.98
7.83
6.49
1.54
17.23
2.37
-0.44
0.09
-1.53
-8.9
2.26
-0.38
0.65
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1129.558

> <PUBCHEM_SHAPE_VOLUME>
267.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$