57400903
  -OEChem-04252416513D

 33 35  0     0  0  0  0  0  0999 V2000
    4.3537    0.9630   -0.0205 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    3.9798   -0.1596 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    0.4561   -1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    2.3875    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.9465    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -3.2854    0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -2.4427    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -3.5833    0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    0.1057   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -1.2640    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.1646   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    0.6911    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -1.8495   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.0063    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.4420    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -0.0381   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    0.4731    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    0.5324    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    0.7489   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    1.8896    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    2.1061   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    2.6765   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -1.6407   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    1.6668    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -2.8345   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    0.4712    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164    0.9830    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264    0.7692    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -0.6081    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -0.0667    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    0.3224   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    2.3343    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    2.7185   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57400903

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.2
10 -0.02
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.13
16 0.05
17 0.11
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.19
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.65
5 0.59
6 -0.42
7 -0.34
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
3 5 7 15 cation
5 5 6 7 8 15 rings
6 16 18 19 20 21 22 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
036BDE4700000002

> <PUBCHEM_MMFF94_ENERGY>
58.1694

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18269569272948636697
10319926 262 18269815650169529624
10411042 1 17834115629440746731
10493431 412 18340212899412620761
10646746 165 18341049701039136968
10670039 82 18119261794742288796
11595378 159 18041270071433250832
12107183 9 18118387468281022842
12173636 292 18410576145889305573
12390115 104 18270416983439124473
12403259 226 17984701392301297010
12403260 363 18193256521693007223
12633257 1 18335414665060373492
12670546 56 17969488472473824386
12730499 353 17977392634070296001
12788726 201 18188766296150776315
13140716 1 18047475813871351555
13583140 156 17095514072360542008
138480 1 16969421812672732925
13944108 23 16895683060982906348
13965767 371 17824539660683104884
14123255 52 18266458707129578681
14178342 30 18335980947760704050
14251751 93 18409441522951285816
14466204 15 17400355655483619690
14508225 48 17982439705605025175
14713325 29 18338524152409928386
15021287 119 17095516289402274252
15961568 22 17761772167291671532
1741750 31 18411978031620076906
17834072 32 18338517426217037453
18186145 218 18200881682139109868
18785283 64 17687470066225071865
20510252 161 18413109489467990163
20645477 56 18411990151859472226
21279426 13 18200041638613989286
22182313 1 17988372546068701014
22182937 141 18341899592745472025
22907989 373 18265602372080847893
23227448 37 18411984680097881261
23402539 116 18196081373096924943
23557571 272 18271540783138166438
23559900 14 18201162045252554134
238 59 17396107181482932077
23845131 108 18119254965843845433
27216 239 18261397719737144321
3117164 225 18264752291486097162
350125 39 18411706486802946451
474 4 18052250692381431241
6287921 2 18263095460132576396
633830 44 17841714011145469885
6442390 28 18266753398237487515
7097593 13 17897421949104358706
7808743 9 18408890646193690116
81228 2 18263645224668124387
9981440 41 18264200310530964121

> <PUBCHEM_SHAPE_MULTIPOLES>
417.66
8.96
3.84
1.03
10.2
0.81
-0.04
-6.1
-0.88
-4.47
0.23
0.29
-0.34
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.252

> <PUBCHEM_SHAPE_VOLUME>
232.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$