132317572
  -OEChem-06192423303D

 29 30  0     1  0  0  0  0  0999 V2000
    2.7454   -2.4160    0.7650 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -0.4253    0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    1.0009    0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -0.1917    0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.7742    0.7343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0232    0.7290    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    1.0030   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    1.6362   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -0.2614    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    0.5917    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    1.3577   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -1.2105    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    0.4238   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -0.8365   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    0.0222   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -1.1082   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240   -1.0892   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236    1.7699    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    2.6321   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.4107    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    1.3204    2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    0.7232    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.0526   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.3335   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    0.6856   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -1.5405   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -1.9501   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655   -1.9175   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1767   -0.2683   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317572

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
34
11
24
18
6
30
31
7
3
37
29
36
8
22
32
35
21
2
20
4
19
5
16
15
12
14
25
10
33
27
23
17
9
13
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.19
11 -0.15
12 0.19
13 -0.15
14 -0.15
15 0.62
16 -0.14
17 -0.3
19 0.15
2 -0.28
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.73
5 0.48
6 -0.04
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 2 6 7 8 9 rings
6 7 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
07E3018400000001

> <PUBCHEM_MMFF94_ENERGY>
24.1937

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.548

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 17632577162967236647
11471102 20 18114187440983814692
11543360 7 18261108608308256325
11552529 35 10591173856685488101
11578080 2 18057581240253394001
11796584 16 17988923384071786503
11806522 49 18343864428898935904
12236239 1 18201723941920473404
12390115 104 11381534748155574954
12500047 106 15285646529220369904
12730499 353 16660361464011625979
12916748 109 15068620470544139013
13167823 11 18342738529055345087
14251717 144 18334297556961836450
14252887 29 14189582939675427564
14576447 43 18412259566547053207
15183329 4 18340195320712553597
15375358 24 17458350757795284472
16945 1 18115609092481143064
17834072 33 18341896311411491981
1798214 20 18342170081496390031
18186145 218 16805323280072287057
18915474 69 18343865532383836334
200 152 18411423907671565528
20279233 1 17313115150264663392
20281475 54 18341891849077426465
20645477 56 15140973871500777153
20645477 70 17967821522245906786
20671657 53 18202564012149847961
21054139 6 18341046410825637486
21065201 7 16486425269347327904
221357 26 17968084327411284301
22646028 1 18272932726103939605
22646028 28 18273496771342703623
23402539 116 18202283584765135077
23402655 69 18260546676162312349
23503958 8 16915954967390728414
23557571 272 15697449814616674505
23559900 14 17132114636879615528
2748010 2 17827388740825207264
2871803 45 18333450937124029422
29717793 49 18273213097421872213
3060560 45 18186804707967864862
351380 3 17917427666219244479
4028521 119 16370717137217919845
4072396 5 17676755553425755376
465052 167 17774442827799847951
573450 72 17989208101548215321
602551 16 16343696672818817086
633830 44 17313101904844199409

> <PUBCHEM_SHAPE_MULTIPOLES>
325.86
10.26
1.63
1.28
8.45
0.42
0.48
3.69
-4.15
-0.5
0.12
0.47
-0.14
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.709

> <PUBCHEM_SHAPE_VOLUME>
181.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
