71127686
  -OEChem-05112401183D

 75 76  0     1  0  0  0  0  0999 V2000
    7.9367   -1.1163    0.8041 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830   -0.3152    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -1.4490    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -2.6553    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -0.5021   -0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -0.6209   -3.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    0.2082    1.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -2.4648   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -0.5238    0.4022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0994    0.2607    1.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3617    1.7966    1.6196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7783   -1.9426    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.5869   -0.6986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0907    2.6177    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -3.9395   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -2.4344   -1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568   -0.6543    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302    2.2748   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    2.3815    2.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -2.1015   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    3.2833   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -0.9897   -2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    2.9723   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.5570   -1.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4538    1.9105   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    2.4051   -1.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    3.3957   -2.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    0.2595   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.2207    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    0.0658   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -0.2484    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -0.9843   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.1895    1.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982    0.1090    3.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -0.0060   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.1110    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    1.9848    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -0.5809   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    2.4974    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    3.6818    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -4.0434    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -4.5501   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -4.3819   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -2.9298   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -1.4093   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -2.9473   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027   -1.2146    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9949   -1.1884   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3303    0.3259   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    2.2474   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    1.2827    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    2.2087    3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360    1.9353    3.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165    3.4617    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -2.8935   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -2.5027   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    3.3261    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    4.2933   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922   -1.2347    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -2.3072    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    0.5675   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    2.6687   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    1.8214    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    2.2863   -2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.8569   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    3.1983   -3.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    4.4698   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -0.1109    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -0.4884    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    1.2146    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    0.0872   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872   -1.4392   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630   -0.8120    3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3307    0.6823    3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518    0.7030    3.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  1  0  0  0  0
  2 59  1  0  0  0  0
  3 13  1  0  0  0  0
  3 60  1  0  0  0  0
  4 12  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  2  0  0  0  0
  7 31  1  0  0  0  0
  7 33  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 13 20  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  2  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71127686

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.28
12 0.45
13 0.28
2 -0.68
20 0.06
21 0.14
22 0.66
23 -0.28
24 0.42
25 0.14
26 -0.29
27 0.14
28 -0.28
29 0.14
3 -0.68
30 -0.1
31 0.18
32 -0.11
33 0.2
34 0.18
4 -0.57
5 -0.43
59 0.4
6 -0.57
60 0.4
64 0.15
7 -0.57
71 0.15
72 0.15
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
3 8 15 16 hydrophobe
5 1 7 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
043D528600000001

> <PUBCHEM_MMFF94_ENERGY>
72.3341

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 13182748052879918576
10674148 151 13479120294521753455
10838868 229 17901937544787085034
11456790 92 18114189666372895267
12128747 34 17489315140175308314
12422481 6 18272100387364746716
12717326 150 15721895201392865506
12838863 1 18341889736666232415
13103583 49 18333737948192498974
13383661 66 13984961609776006536
14856354 85 18187088377525800502
14950920 106 17752508683037708107
15021287 119 18041003951091476692
15183329 4 17894630366549199690
15276724 80 18261670463541201820
15320294 125 18041289789712625695
15320295 40 18269822251281334991
15950262 2 15696609736452078113
17913733 40 16988287478164132902
21033648 29 17703243848588738015
21772528 278 11959177500537045446
21859007 373 17632583712998110784
229767 44 18411426098168443207
23569914 152 10739488037256172736
244849 19 16701482077645872484
3504750 166 18410281528556314382
4409770 3 18041827425208147413
484985 159 17604133866107948607
504843 32 17316741197811103212
5080951 261 17895739708634708820
513202 73 17894911768157524716
563151 74 16558471898892938366
5951187 136 15118201667546332769
7064713 232 18128840598108948769
9896288 288 17971468499463182896

> <PUBCHEM_SHAPE_MULTIPOLES>
669.23
17.06
4.03
3.02
35.54
0.46
0.36
-4.29
15.42
-6.83
-1.66
-0.6
1.47
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1342.107

> <PUBCHEM_SHAPE_VOLUME>
397.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$