3374
  -OEChem-04262415053D

 31 33  0     1  0  0  0  0  0999 V2000
   -3.2560    3.0859   -0.2159 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    2.3970   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.2594    0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -0.7833   -0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -1.3372    0.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -2.6948    0.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8028   -2.7296    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -1.7382    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.2302    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.3787    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    1.0756   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -3.2140   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -1.1208    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.7456    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0676    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    1.2786   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    2.1918   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    2.0219   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.1034    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -3.3693    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -2.4813    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -3.7396    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -1.6802    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -2.0782   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -3.2870   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -4.2114   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -2.5537   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -2.0439    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.6299    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    3.1966   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    1.3204    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3374

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 -0.14
11 0.09
13 -0.05
14 -0.15
15 0.03
16 0.47
17 -0.15
18 0.19
19 0.71
2 -0.57
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.5
4 -0.57
5 -0.57
6 0.37
8 0.14
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 19 anion
6 5 6 7 8 9 10 rings
6 5 9 11 13 15 16 rings
6 9 10 11 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00000D2E00000001

> <PUBCHEM_MMFF94_ENERGY>
50.1814

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268687542697301000
10411042 1 17905328785916803074
10493431 412 18267872692121028513
10608611 8 18341047505999813912
10967382 1 18049441439781709681
11578080 2 16986298645822664723
12173636 292 18410570673821616436
12553582 1 17545606011942582038
12730499 353 17828761743144331821
13140716 1 18048316940013269354
13380535 76 18265893562500239871
13583140 156 14476697298709103486
138480 1 16968575184461353387
14178342 30 18262783169039212776
14223421 5 18124312963517431872
14790565 3 18122078511056257628
15309172 13 18338524014770560441
15442244 35 18408320012701518706
16752209 62 18409722976068304299
16945 1 18335143110972488731
17804303 29 18411144670678660608
193761 8 18121501512000280900
19591789 44 18121221974053703858
20510252 161 18342740744878798289
20871998 184 18341899652843391631
21041028 32 17902238037208276483
21524375 3 18337104540985077127
22182313 1 18270418086945143326
23184049 29 18193274319936787304
2334 1 17761212519671513970
23388829 49 17116351217760435079
23402539 116 18199742712678973447
23419403 2 14689717909914070447
23558518 356 18187930641854669976
23559900 14 18341895135629461982
238 59 17177673820479000717
25 1 18122059806367305125
257057 1 17693084584465249279
2748010 2 18339370638707961126
3071541 12 17619631276611974729
3084891 72 18197494013694135896
3091708 16 9199438396370465625
335352 9 18265614273804334012
34934 24 17762335116906683555
350125 39 18409458006951949913
352729 6 18338802221203175624
5104073 3 18410854378477146048
54173680 148 18336267962902237794
559249 180 18263924350772575130
5939293 188 16969979265147130131
6992083 37 17838634588155692787
7364860 26 17692811493211855463
81228 2 18191576660750452849
84936 182 17695616364591715577
8809292 202 18408326604938286914
9709674 26 18341896316191684510

> <PUBCHEM_SHAPE_MULTIPOLES>
361.15
5.55
3.71
0.76
5.1
0.46
0.08
-1.41
-0.34
-2.81
0.5
-0.1
0.41
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
799.159

> <PUBCHEM_SHAPE_VOLUME>
194.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$