70619408
  -OEChem-04242415033D

 29 30  0     0  0  0  0  0  0999 V2000
    3.1997   -2.8984   -0.4289 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    1.1990   -0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836   -0.7252    1.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   -0.6007   -0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    1.1324    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    0.4952   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    0.7943   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    0.4081    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   -0.8663   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    2.5891    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    0.6851   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    0.4892    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -0.0347    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -1.5906   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.9534    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    0.2706   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.0747    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525   -0.4683    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -1.3764   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    0.8892    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    3.1722   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    2.7833    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    2.9543    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    0.9211   -2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.5826    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -1.5179    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    0.1915   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -0.1492    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3922   -1.0169    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70619408

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
4
8
1
10
5
6
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 0.14
11 -0.15
12 -0.15
13 0.09
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 0.15
2 -0.17
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 18 anion
6 5 6 8 9 14 15 rings
6 7 11 12 13 16 17 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>
1

> <PUBCHEM_CONFORMER_ID>
0435911000000002

> <PUBCHEM_MMFF94_ENERGY>
58.6857

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18339370750588198528
114674 6 18261958448997931578
11578080 2 16770091598581703720
11582403 64 16023861943440359436
11796584 16 16953077735925328442
12236239 1 17275102855395997952
12251169 10 18131347518604943964
12363563 72 17458068152983666573
12596602 18 17275100669569082363
12670546 56 18202567263698261713
12892183 10 18271815644050052329
13296908 3 17967527960935695964
13533116 47 18342179973054064003
13583140 156 18131345324135527833
13675066 3 18260547848925500901
13764800 53 13686296898092797479
14251764 30 17486791675270085358
14252887 29 18333732429059108552
14289901 80 18272931652446745673
14341114 328 17418088853693870162
14386348 63 17894348877885337067
15375462 189 17632569465853124792
15635459 17 18259984842868713522
15848702 151 18407760326828329259
16752209 62 15864061057936256377
19050596 39 17489582393934695952
19141452 34 18260268590394761507
19862831 5 14056722339725950665
200 152 18412255138847136629
20374829 77 17095521799238556019
20432913 95 18411419514262900035
20645477 70 18408595963754363263
21065201 7 17095510769456766661
21120745 212 14152731038583319397
22224240 67 18270388508354052368
2255824 54 18272931665685159748
231179 274 10735872872560651518
23557571 272 17676477337617241541
23559900 14 17022624208086457452
26918003 58 18411978066032458993
3060560 45 10953457410725564704
31174 14 18411696591245944524
3286 77 18408887300139333836
33824 294 18409726266535622562
341906 21 15267350600105200755
4028521 119 11312063136403333427
4072396 5 16845297090831599029
458136 41 18267868453230718476
474 4 17843958380491952288
5352402 22 18408611357165156307
5374978 207 16988565697413104233
77492 1 17203317940410654780
7808743 9 13613656593347368218
8988823 20 18342451578085093549
90316 7 16988564563542095801

> <PUBCHEM_SHAPE_MULTIPOLES>
345.55
9.37
1.86
1.3
6.81
0.29
-0.02
2.99
2.54
-2.9
0.01
0.9
-0.1
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.134

> <PUBCHEM_SHAPE_VOLUME>
190

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$