54713514
  -OEChem-04232405213D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.6777   -2.6003   -0.0936 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    2.5379    0.0494 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    2.9317    1.1050 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    2.9938   -1.0623 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -2.8327   -0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835    1.9076    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -1.9018   -0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.0208    0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -0.1574   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    0.8385   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -0.1122   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    0.4502   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -1.4788   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -0.9018   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -1.3588   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -1.3502   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    2.3015    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    1.4670   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.5454   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    0.9291    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294   -0.4522    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -2.6864    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -0.6404    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -1.4284   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    1.9485    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    1.4630    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    1.2486   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    2.4951   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -0.5249    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -2.6480    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   -2.9441    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -3.5007    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -2.7918   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713514

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.14
11 0.06
12 -0.14
13 0.3
14 0.17
15 -0.01
16 0.14
17 1.16
18 0.14
19 0.12
2 -0.34
20 0.62
21 -0.14
25 0.37
29 0.15
3 -0.34
33 0.45
4 -0.34
5 -0.53
6 -0.57
7 -0.57
8 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 22 hydrophobe
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
5 1 9 11 13 15 rings
6 7 9 10 12 13 14 rings
6 8 11 15 19 20 21 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>
44

> <PUBCHEM_CONFORMER_ID>
0342DCAA00000001

> <PUBCHEM_MMFF94_ENERGY>
60.1421

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.74

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18413102844995541871
10411042 1 18410573985331643694
10608611 8 18339641247723114563
10616163 171 18194969775283036583
10967382 1 18194965377077970990
1100329 8 18339081475739543953
11578080 2 17532347860401151804
11680986 33 18338796826718704441
116883 192 18126855884978266190
12035759 4 18117589300016806508
12403259 226 18337668715352201063
12403260 363 18340763827826407583
12553582 1 18264198115370178091
12788726 201 18120944910683600834
13132413 78 18412266137899802628
13140716 1 18339637850362064978
138480 1 18410575127887448260
14178342 30 17980743154958018234
14223421 5 18121221136798903267
14790565 3 17979366260877609353
14866123 147 17405715778879897714
15042514 8 18122061997054080466
15196674 1 18410856559639809079
15442244 35 18411138038916781274
15536298 74 18342458162090597154
16945 1 18122907791619590550
17492 89 18338233894162391427
17804303 29 18411141307450359543
1813 80 17458060444150223862
19591789 44 18410011026745790974
20600515 1 18269843021215800204
20905425 154 18054517073371307143
21267235 1 18410865334459013511
21421861 104 17609778595849817162
21501502 16 18338803424178906543
221490 88 18263932196759803763
2334 1 18411420622048009718
23366157 5 18042404801893203652
23402539 116 18198613354779943678
23463225 33 18410012130689191862
23557571 272 17842281367967289614
23558518 356 18262802990165837187
23559900 14 18340481252783862866
2748010 2 18411697664650048094
3286 77 18335418010454866575
335352 9 18266459815262497669
34934 24 18265609888247559803
350125 39 18338804515369579593
4409770 3 17682666333892939812
5104073 3 18412265042751837995
7364860 26 18198061580636972160
7832392 63 18411698760051311723
81228 2 17979655441441691914
8809292 202 18334580105205786507
9709674 26 18264491861158384003
9981440 41 17543627986197851176

> <PUBCHEM_SHAPE_MULTIPOLES>
413.08
7.66
3.61
0.68
0.66
0.86
-0.01
-2.88
-0.39
-0.75
-0.11
-0.19
0.15
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.804

> <PUBCHEM_SHAPE_VOLUME>
226.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$