3632075
  -OEChem-05231313033D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.7418    2.4272   -0.4227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183   -2.5930    0.1204 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -0.3725   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -1.6308    0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    1.7455    0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.9525   -0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -0.4534    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    0.8123   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    0.7198    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -0.5511    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    1.8613   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   -1.6043    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.9046   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -1.4948    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -0.2451   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    0.7848    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -0.4620   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.8011   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    2.8627   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.8293   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -2.5861    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283   -0.1839   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210    0.3467   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   -0.3698    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   -1.9038   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746   -2.6197   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.9150   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3632075

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.47
11 -0.05
12 -0.15
13 0.18
14 0.19
15 -0.15
16 0.71
17 0.28
19 0.4
2 -0.19
20 0.15
21 0.15
22 0.15
3 -0.43
4 -0.57
5 -0.57
6 -0.6
7 0.09
8 0.1
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 9 anion
6 6 7 8 9 10 11 rings
6 7 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00376BCB00000001

> <PUBCHEM_MMFF94_ENERGY>
45.7604

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261104149726268242
10608611 8 18411975888368456441
10616163 171 18410573968024751791
10967382 1 18193270789589922417
1100329 8 16827843189242739440
11132069 177 18335975445580459377
11458722 379 18335423426608937122
12032990 46 18411140272400053978
12403259 226 18268988850994226553
13140716 1 18338223899814938504
13288520 33 18412831261649975078
13296908 3 18412543249332100120
13675066 3 18202556298430295184
14790565 3 17618792353287698232
14866123 147 17193489144456696218
15196674 1 18410574002642686600
15219456 202 18271803553548282808
15536298 74 18341891926619043880
16945 1 18335979874250696233
17804303 29 18411984637448667564
18186145 218 18113891663391513900
19591789 44 18411136956759706602
200 152 17489581242846641372
20374829 77 18409448055865815094
20510252 161 18341611581187311265
20602899 9 16200134488174364021
20645477 70 18131071541508379102
20871999 31 18260835903681216052
21065201 7 18335413569627006800
21267235 1 18409456885959983507
21279426 13 18194965128381331374
221490 88 18338521940628014146
23175994 123 17346601858982982856
23402539 116 18341044121354484364
23403322 49 18412266120983787830
23557571 272 18342183236706865679
23559900 14 18341889663561779376
2748010 2 18337943614370257441
2871803 45 18262508308090864135
3004659 81 18189060803250408662
335352 9 18338797793102540781
4214541 1 18411138017573995468
5104073 3 18412823599027334696
559249 180 18263077717691065914
59755656 215 18335981978711130343
633830 44 17167869664230367108
77779 3 18411139156009289316
8809292 202 18334861635990600891
9709674 26 18265052603524534250

> <PUBCHEM_SHAPE_MULTIPOLES>
342.44
8.97
2.55
0.69
7.49
0.11
0.02
2.4
1.48
-1.75
0.02
0.2
-0.02
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.344

> <PUBCHEM_SHAPE_VOLUME>
192

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$