5468
  -OEChem-10201913213D

 30 31  0     1  0  0  0  0  0999 V2000
    0.7680   -0.6815    1.0889 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    1.4818    0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -2.4757    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    1.9068   -0.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -0.1747    0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1108   -0.5063    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -1.0210   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -0.7121   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -1.2422    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -1.0175   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -1.2977    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.1743    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -0.2470    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    1.0762   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -0.5621    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    2.0841   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    0.4459    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    1.7690    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.0627    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -0.6496   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -2.2320    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -1.2966   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451   -1.0219    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -1.2159   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    1.3666   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -1.5847    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    3.1143   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954    0.2009    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3386    2.5537    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    2.3430    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5468

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.15
11 0.57
12 0.66
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.65
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.57
5 0.24
6 -0.14
7 -0.05
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
3 2 4 12 anion
5 1 6 7 8 10 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000155C00000001

> <PUBCHEM_MMFF94_ENERGY>
47.9938

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338799988442888333
10646746 165 18336268963682092406
11046707 91 8214142966967165533
11405975 8 18335135397723279138
12107183 9 17974840679928865306
12173636 292 18338792420172423278
12236239 1 17458348516012357379
122479 349 18412826880329697911
12507560 40 18410577301309633606
12596602 18 17167863097014472953
12670546 56 18260539017945349682
12788726 201 17027996559302542114
12892183 10 18040437685143819203
12969540 114 16702013214702425184
13103583 49 13262971633308638437
13533116 47 17386563553523905107
13675066 3 17458064850190914507
13965767 371 17319301904779202781
14123255 352 18411978036036499893
14251764 38 18128540366382387168
14252887 29 15068617163356011082
14289901 80 18262799708779246226
14341114 176 18334580131228557504
14576447 43 10807941466242147412
14739800 52 18268127890740868112
14957384 54 18042108882799298645
15188451 53 16298675005220539547
15196674 1 18410573972398775409
15209294 21 18040994055317807258
17834072 32 18411982429804075785
1813 80 16009317483437463086
18186145 218 17986969448592662143
18222031 100 14851608777795385658
19862831 5 13686293578214965731
20281475 54 8430311355298023559
20374829 77 9007055751721180373
20645477 56 18410017611072801351
20645477 70 16916798340143674294
20715895 44 17975690598397156933
21315764 268 18261386720057120733
21503847 285 18113902654608456716
21652331 79 18408039619503107305
231179 274 18060140955320431326
23227448 37 18340486776391497429
23402539 116 18341041952680927375
23557571 272 18199478820881361703
23559900 14 18129103321021276358
2838139 119 18272642485395065432
3472631 163 18340485539952950461
351380 180 18409165493650422865
3545911 37 18412266147027625320
38570 142 17170143514912676788
465052 167 11891344131489148057
474 4 17604435214162127316
5104073 3 18335140881889750675
633830 44 18411413982055139038
76465 3 11747227895736651505

> <PUBCHEM_SHAPE_MULTIPOLES>
356.67
10.67
2.08
0.99
1.44
0.41
-0.18
5.18
1.82
-0.3
-0.06
0.46
-0.18
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.255

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$