54736741
  -OEChem-04252404453D

 37 38  0     0  0  0  0  0  0999 V2000
    0.3791    3.0719    0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    0.9442   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    0.7482    0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    0.2451    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    0.1885    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028    0.6706    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -0.1824   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976   -0.4624    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   -0.2242   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -0.3967   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    2.0012    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    0.9250   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -1.7204    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    2.0348   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8204   -0.5226   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -1.5940   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   -2.8948    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6398   -2.8320   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.7268   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.9619   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -0.5473    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    1.1626    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.0165    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    1.6588    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -1.1607   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    0.5443   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    0.7390    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963   -0.9836    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -1.8368    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    3.0127   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864    0.2418   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215   -1.4953   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8331   -0.5417   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.5787   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -3.8567    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -3.7444   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223    1.8705   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54736741

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.03
11 0.62
12 0.05
13 -0.15
14 -0.14
16 -0.15
17 -0.15
18 -0.15
2 -0.53
29 0.15
3 -0.48
30 0.15
34 0.15
35 0.15
36 0.15
37 0.45
6 0.3
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0343376500000001

> <PUBCHEM_MMFF94_ENERGY>
36.5834

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 18262785282427100349
10693767 8 18201445735926189454
10967382 1 18337685160934919402
11471102 20 18408608062724533339
12107183 9 17838061399685559761
12236239 1 17775010085188579201
12730499 353 18262243330209832955
13083527 12 18117264875235357674
13167823 11 18272365400333432231
13533116 47 18413386554167187955
13836976 161 18261395593438007156
13862211 1 18337393713224112570
14251717 144 18409731755044696003
14576447 43 18343866614915924773
15475509 35 14404912336367733982
15477762 27 18411699855130828779
16945 1 18264796323443134376
20388580 30 18342737373719873643
20645477 70 18408038494706797091
21285901 2 17822286864700705989
21452121 199 18118391848662426322
21521239 73 18202013114249024326
221357 26 18335696114588982141
221490 88 18336274525923794987
22289505 5 18262227838252493741
2334 1 17834697250481426544
23596394 208 18114170909728519503
23598291 2 18128830655037612529
2748010 2 17907041786973563240
2871803 45 18410297994885056781
3060560 45 18336827597119723180
33824 294 18408885152566073538
4072396 5 18261381274576218112
42630746 31 18412259549551728786
46194498 28 17822009839568648445
465052 167 18131633396503810807
5281201 14 18187360996416525613
54040823 5 18343305863901479927
543358 83 18338802200266292577
59682541 52 18264751230892639767
6025842 7 18410290354544308765
6327066 14 17899423270678532884
7164475 11 18267588996250521689
8272917 22 18411141325115401999
960060 61 18412257338250193951

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
10.61
2.92
0.9
24.7
0.4
-0.02
2.11
-4.36
-3.73
0.21
0.3
-0.01
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.513

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$