54708542
  -OEChem-05112401523D

 28 29  0     0  0  0  0  0  0999 V2000
    2.0449    2.6405    0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    1.7972   -0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.0461   -0.4680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -0.9907   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.5376   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    0.3682    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.7844    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    1.3115   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117    1.7963    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -1.9078   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    2.2312   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.1220    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.8978    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -2.3756   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -1.4830    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -1.6509   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -0.4445   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -2.4817    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -2.3948    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -2.6530   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    3.2843    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.5515    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   -0.2550    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352   -0.2647    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -1.5163    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   -3.4354   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -1.8419    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    3.5466    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54708542

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.14
12 -0.15
14 -0.15
15 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.45
3 -0.48
4 0.3
5 0.12
6 0.03
8 0.62
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 13 hydrophobe
1 2 acceptor
6 3 5 6 8 9 11 rings
6 5 6 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342C93E00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1374

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17978784937164151038
11067466 332 18043829781515380966
11086676 242 18265921131863736315
11471102 22 18336271257147344371
11578080 2 16985712538265198601
11680986 33 18339914944219062336
12251169 10 18271258182985830995
12382932 28 18267859476358582250
12423570 1 12472235915641757465
12696612 119 18341902904123000583
13140716 1 18411693271062294640
14115302 16 17899709955075409774
14648413 74 18410282597395918368
14790565 3 17759820521156924845
15309172 13 17834113421974522225
161256 15 18338523056934493220
16945 1 18339354283635995798
17990270 104 18410565176316120762
193761 8 18411692197109350412
19591789 44 17688318201906707596
20510252 161 17335607619226684768
20511035 2 18270950272058139044
20588541 1 18194959630464541612
20645476 183 17395599198114776214
21061003 4 18412831278344670898
21501502 16 18409449184956826397
2334 1 18339071709105621724
23402539 116 17622419680785768598
23559900 14 18125432009442687270
2748010 2 18338784706490222468
3312278 4 18264773143135535062
54173680 148 18050288068273313674
81228 2 17693655918500514688
8809292 202 18048599214007169742

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
4.34
2.99
0.89
0.92
0.96
-0.16
-1.68
-0.95
-0.68
-0.07
0.6
-0.14
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.508

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$