28718
  -OEChem-04232420313D

 29 30  0     0  0  0  0  0  0999 V2000
   -5.0241   -0.9700   -0.7952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -2.3156    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -2.2554    1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -0.3223   -0.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    1.6763   -0.6410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.0884    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -0.5857   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    0.3787   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    1.1839    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -0.1643   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -0.2878    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -1.7605   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    1.6053    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    0.9312    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    0.4121   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.7434   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.3242   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -1.6818    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.2890   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.7177    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -2.6486   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -1.9995   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -1.5697   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    2.4562    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    1.2720    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090   -0.0476    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.3098   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    3.3602   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -3.2535    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28718

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.18
11 0.09
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.63
19 0.4
2 -0.65
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 -0.6
5 -0.62
6 0.1
7 -0.14
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
3 2 3 18 anion
6 5 8 11 15 16 17 rings
6 6 7 9 10 13 14 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>
3

> <PUBCHEM_CONFORMER_ID>
0000702E00000001

> <PUBCHEM_MMFF94_ENERGY>
69.9026

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201997699579340447
10616163 171 18200315536408806479
10980938 120 18334579031775114268
11471102 20 18259983790617244780
11578080 2 18054474029157261105
12107183 9 17908146473467160801
12236239 1 18343301478634258804
12553582 1 18045777880398356434
12670546 56 18273492377396162773
12788726 201 17918281965431754881
13009979 54 18058453097434355834
13167823 11 18412826872082641583
13533116 47 18410854369834534531
13538477 17 18201995568658474303
13583140 156 17824838745706198345
14144814 61 18412829057893830745
14251717 144 18333166176439321370
15279307 12 18340488957976479310
15375358 24 16515681169402480477
15375462 189 18272093841882092777
15442244 35 18267307534395777960
15536298 74 18341896268851988106
15669948 3 17917990615908557719
16752209 62 17846775205112721607
17492 89 18341898463512497279
1813 80 18120944906362629990
18186145 218 18187365411226076555
19422 9 18341895169155899971
200 152 18412259575601139861
20279233 1 16515402980017638217
20559304 39 18343300370759601736
20645477 70 18187075152851530039
20715895 44 17909266889255426945
21267235 1 18341341049375755351
22445834 79 18410857650561554248
2255824 54 18334863805418538070
22854114 111 18335707151874158784
23048698 100 18408603656304371851
23402539 116 17775282790237762605
23463225 33 18341334400908578477
23557571 272 16702029694191434961
23559900 14 17345768377608513140
23598291 2 18339929207725934789
312423 11 18342187647854582167
33824 294 18187643639334027650
4340502 62 17894633699475261859
474 4 18188775088307416436
5104073 3 18342741797514921467
57096353 35 18342459300230648213
603831 33 18272364334469145981
633830 44 18265627635553489964
6992083 37 18053390902665487376
7097593 13 18268990873618023770
7364860 26 18411420601063478286
7615 1 18343300340700196369
77492 1 18343303660588408425
8272917 22 18334580130906745719
84936 182 18198907092363415016
90525 40 18130792243784668895
9709674 26 18408047316242822467
9981440 41 17404010917766975456

> <PUBCHEM_SHAPE_MULTIPOLES>
350.6
8.56
2.39
1.06
3.48
0.42
0.04
0.38
-0.82
-1.72
0.14
0.43
0.02
-2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.571

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$