692194
  -OEChem-05072400543D

 26 28  0     0  0  0  0  0  0999 V2000
   -3.5382    1.3618   -0.0149 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -1.6484   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    0.4582   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -1.7522    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    0.5411    0.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -0.5851   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.6179   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    0.5558    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -0.6499    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    1.8225    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    1.7848    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -0.9800   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.5720    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -0.2626    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037   -1.1443    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -0.4577   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    0.9101   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -1.6324    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    2.7680    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    2.7214    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   -1.2864   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3826   -1.2939    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    1.4574    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -2.2216    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196   -0.9423   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9626    1.6659   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  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
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
692194

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 -0.15
11 -0.15
12 0.56
13 0.71
14 -0.05
15 -0.15
16 -0.15
17 -0.11
18 0.15
19 0.15
2 -0.36
20 0.15
23 0.37
24 0.15
25 0.15
26 0.15
3 -0.36
4 -0.57
5 -0.55
6 0.08
7 0.08
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 14 15 16 17 rings
5 2 3 6 7 12 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000A8FE200000001

> <PUBCHEM_MMFF94_ENERGY>
43.8192

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14634866470713512221
11471102 20 18410011048452203356
12107183 9 17763183531914110281
12236239 1 17918275359102133713
128620 24 10231756691003673001
13167823 11 18341328976671118191
13533116 47 13829863370021733812
13675066 3 18273492394591576995
13690532 89 18411982446846372683
14004511 7 18272375265377315401
14115302 16 17822020829989018622
14341114 176 18409737265783116313
15099037 51 18410856546950300447
15196674 1 18410855473329782661
15242433 33 18410013247385957126
15442244 35 18411702049743247849
15536298 74 18412824711244534921
17802600 8 18411134740846413909
17834072 33 18341049700400859653
17834072 8 18409445860878895381
17844677 252 18408893953413317145
1813 80 17095241419225487300
18186145 218 17822002134048847155
19489759 90 15267346202174811787
200 152 18060418019465942849
20612939 158 18187372055772923756
20645477 70 18412827962914846102
21065198 57 18337391642595558595
21267235 1 18411427206195866731
21452121 103 18200019768292527416
221357 26 18410287004607364173
221490 88 18263651834105347611
23402539 116 18202558480484827645
23402655 69 18413107277121820324
23559900 14 18342453781081699672
29717793 49 18060701676064656565
3004659 81 18188213109528209454
335352 9 18410855425831850815
34934 24 18341044211949613418
351380 180 18411980265351204389
3545911 37 18411702114236153633
42 15 18408324388961989397
4214541 1 18410855447781544449
42788 4 18410575084937430991
4463277 17 18410857664237824900
5104073 3 18410856590005371873
522135 26 18407760343823549580
542803 24 17312824879131581381
633830 44 17676483986452981345
69090 78 18413105091416191143
77779 3 18409730685945966317
9709674 26 18264492952158977603
9971528 1 18333730238816029572
9981440 41 17327738907943537536

> <PUBCHEM_SHAPE_MULTIPOLES>
331.11
11.69
1.74
0.6
4.49
0.23
0
-1.02
0.12
-0.48
0
0.06
0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.224

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$