71048699
  -OEChem-05112406083D

 42 42  0     1  0  0  0  0  0999 V2000
   -4.3776    1.1189   -1.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560    0.3342    0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.7888    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9057    1.5333    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    0.1787   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -2.2687   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -0.4386    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    2.4251    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.3172   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    1.2057    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -3.3388    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -2.5464   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -0.7213    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    0.1646   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -0.4007    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.4851   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.2026    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    0.5378   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -0.7318    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.3505   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    0.3801   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642   -2.4113   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    1.9714    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.6422   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    3.3862    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    1.7284   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    2.5709   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    3.2522   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    0.4708    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476    2.1071    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.8249    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -3.1508    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -4.3303    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -3.3773    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -3.5524   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.8450   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -2.4976   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -1.1854    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    0.3768   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -0.6277    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    0.9478   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    1.3411   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 42  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71048699

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
50
42
17
49
54
48
52
44
27
53
25
18
55
45
51
1
47
46
3
36
40
9
29
41
30
31
22
7
15
32
13
2
34
21
37
24
4
16
10
35
6
38
43
12
14
8
39
23
33
28
11
20
26
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.09
18 0.63
2 -0.57
3 0.14
38 0.15
39 0.15
40 0.15
41 0.15
42 0.5
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
3 1 2 18 anion
3 6 11 12 hydrophobe
4 3 4 5 6 hydrophobe
4 4 8 9 10 hydrophobe
6 7 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043C1DFB00000005

> <PUBCHEM_MMFF94_ENERGY>
58.1494

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 16315292181595917276
10980938 120 18342173358250598477
11543360 7 18272077297984521269
12633257 1 17459169894089989952
12730499 353 18336276699340309331
12788726 201 17405131319977917966
13681431 1 18126012555280690294
14289901 80 18341891875316722427
15219456 202 18260267438731252131
15309172 13 18265900331453373776
15906896 17 17907573980397457958
16945 1 18409727344018220427
1813 80 17342675361443084894
18186145 218 18042412326918479789
19049666 15 18042964259895892549
19786989 88 18409160013287957951
20369508 70 18044934576148616523
204376 136 18337111284109975692
20600515 1 16298107596526835077
20645476 183 17418088845467738069
20645477 70 18270963449423972071
20671657 53 17981329988644609346
21524375 3 18340762771163978990
21639500 275 18341606018956502325
21731228 192 18265606766217357154
21756936 100 16954231428866620052
21947302 44 18335421236027578994
2255824 54 18269839722375221470
23419403 2 16906157382690375558
23526113 38 17898303705499940994
23557571 272 17677634066973317011
23559900 14 17458634349916864407
23598291 2 17558570018421890273
25 1 18342462577306486456
2748010 2 18042711500997007811
3060560 45 18273497875370741230
31174 14 18263643961551996591
3286 77 17970629576074790927
4340502 62 18343303695417989595
474 4 18411982498265044305
495365 180 18410566262905839099
6049 1 17969785164176877541
633830 44 18130793420321287036
7364860 26 18342739564058242566
7615 1 17488468468739501483
81539 233 18410573998252657030
8272917 22 18271253737456938709
84936 31 18201154360653864806

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
7.34
2.95
1.36
6.75
2.03
-0.05
-5.14
0.13
-3.48
-0.22
-0.05
0.22
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.552

> <PUBCHEM_SHAPE_VOLUME>
210.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$