54685821
  -OEChem-05122405213D

 37 39  0     1  0  0  0  0  0999 V2000
   -1.2130    1.8583   -0.1591 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    2.2491   -1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    2.8180    0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -1.9882   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    1.2169   -1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509    1.3205    0.9358 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.8898   -0.2225    0.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    0.1705    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    0.4020   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -0.8549   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -0.7633   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    1.1690    2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206    0.0415    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -1.9821   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    0.5185   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -1.0858    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -2.0931   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -0.3434    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -1.1374    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    0.3316   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832   -1.2565    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    0.2127   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -0.5813    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    2.1236    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    0.4033    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    0.8913    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    0.8193    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.7968   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2784   -1.1813    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917   -2.9739   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -0.7412    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.8526   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871   -1.6688    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    0.9635   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462   -1.8747    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    0.7378   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1586   -0.6739    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54685821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
13
10
9
7
5
6
19
11
12
20
2
18
3
14
8
15
17
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 0.03
11 0.05
12 0.36
13 -0.15
14 -0.15
15 0.62
16 -0.15
17 -0.15
18 0.12
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.37
32 0.45
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.53
5 -0.57
6 -0.69
7 -0.55
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 donor
6 1 6 8 9 10 11 rings
6 18 19 20 21 22 23 rings
6 8 10 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0342707D00000001

> <PUBCHEM_MMFF94_ENERGY>
78.965

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041005050845717496
107951 10 8070026696423168353
11045515 52 17603860126430785069
11045977 3 17489866059592628507
11046707 91 18410571794723411437
12107183 9 17687177591826729458
12236239 1 18261115179476343958
12596602 18 18343580755225959466
12633257 1 17704081710782195793
12788726 201 18408328769717926656
12839892 36 18343581819777124502
13288520 33 18411138039011772439
13533116 47 18113621226855300436
13544653 18 17749392563677853316
13583140 156 17844788331814111368
13862211 1 18340766039623899287
14142880 1 17987806190016472321
14178342 30 17987532428299546609
14341114 176 17846499257674421256
14787075 74 18333171682734971250
14849402 71 18338792447245630360
16945 1 18200889439272124013
17349148 13 18335989734962968566
17857418 61 18259981578867342858
1813 80 17895484648091380158
19377110 9 18260819415866158968
200 152 17821728338209976104
20600515 1 17917156112342349293
20645477 70 16805597050183838482
21033648 29 15482382059026871770
21267235 1 18336554892503264582
2297311 6 18201729440090483788
23175994 123 16298109804371834917
23366157 5 17977103788412974541
23402539 116 18131347535880025263
23419403 2 17701792566734786873
23557571 272 17703241653796867156
23559900 14 18059007405707810177
25147074 1 18262536860617061285
2838139 119 13901357966998756915
335352 9 18413107282461110869
3411729 13 17629475561167829080
351380 3 18260545640990804290
4015057 19 16660654006481144573
4340502 62 14333137411529107175
4409770 3 18189039916444549533
5104073 3 17985841552011402155
5283173 99 12612750233375907694
542803 24 10303814285221072330
59755656 215 18201726115248311478
633830 44 11239998971366194320

> <PUBCHEM_SHAPE_MULTIPOLES>
443.74
12.29
2.21
1.38
12.32
0.61
0.45
-5.95
2.13
-2.01
-0.17
0.09
0.42
-1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
953.119

> <PUBCHEM_SHAPE_VOLUME>
244.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$