121582114
  -OEChem-06192423263D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.1858    1.1454   -1.9571 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -0.8877   -1.3618 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    0.7815   -0.3944 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    2.1413    1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    0.5480   -0.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -2.7982    0.9255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -2.2594   -1.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -3.9827    0.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.3293    0.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0708    0.0942    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.7793    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    0.0376   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    0.5399    2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    0.4267    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    0.9294    2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    0.8725    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.3669   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    1.7190   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -3.6020   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    2.4409   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    3.5952   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502   -0.2561    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -0.3022   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    0.5906    2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.3021   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.2768    3.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    1.1802    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -2.7682    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -4.3256   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    2.0207   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    4.1158   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    4.0491   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582114

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
18
57
24
56
43
55
16
26
42
51
19
27
53
13
50
44
35
47
45
33
38
41
11
37
52
23
39
54
34
49
32
10
5
46
48
17
29
31
20
9
3
30
15
25
58
7
12
14
22
36
4
21
2
40
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.34
10 -0.14
11 0.01
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 1.16
18 0.62
19 0.37
2 -0.34
20 -0.14
21 -0.3
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.27
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.73
6 0.3
7 -0.57
8 -0.71
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 21 hydrophobe
1 4 acceptor
1 5 donor
1 6 donor
3 6 7 11 cation
3 7 8 19 cation
5 6 7 8 11 19 rings
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
61

> <PUBCHEM_CONFORMER_ID>
073F322200000001

> <PUBCHEM_MMFF94_ENERGY>
30.763

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.344

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17554637009621744721
11582403 64 17170363429437148813
11725454 13 17097186519714302893
121448 382 17986391315671224280
12160290 23 17764877188069826314
12553582 1 17764322642814106098
13134695 92 17969213435494971018
133893 2 18339654325798336906
13681431 1 18121224182099261418
15342816 4 16557310870527741717
15502722 9 18409446968695607975
15842332 3 17845385349232087505
1813 80 17767414482448814935
18915476 22 18262254252000371913
19786989 88 18334580152561040729
20361792 2 17762633788758848554
20671657 53 17977376136462536971
21033648 29 14057815263032495005
21304303 282 17620155039457873924
21421566 26 16833224251021181142
21524375 3 18263644137998817184
2255824 54 18341056207313587102
22907989 373 17404888315023518348
23114952 82 18262234422157777029
23557571 272 16806473407968599097
23598291 2 17773336555202580961
238 59 18336559247768719306
266924 78 18267327368602016025
3057174 1 18339369668440926894
394222 165 18189600787079781650
4409770 3 17763747993833708430
5845 1 17617946829167126782
59554788 281 17987503983269268184
59755656 520 17981354440452347800
6049 1 17387436561524493473
621550 34 18115046189550692849
621550 5 16379231643246192665
633830 44 17985019017991753812
6992083 37 17194895427896388507
7615 1 17916587510254359673
81228 2 17330850522118684586

> <PUBCHEM_SHAPE_MULTIPOLES>
384.56
6.44
4.17
1.87
2.69
4.52
0.47
-6.17
-3.11
-5.86
-0.98
1.28
-0.68
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.491

> <PUBCHEM_SHAPE_VOLUME>
215

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
