3081085
  -OEChem-06042102433D

 73 76  0     1  0  0  0  0  0999 V2000
   -1.9687   -1.7534    1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0321   -2.4772   -0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -3.0841   -1.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -2.6498    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    1.5334    0.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2754    0.4982    1.0018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8086    0.5660    1.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3547    0.2914   -0.3966 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8477    1.2339    0.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1379    1.2070   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    0.6937    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    0.3089   -0.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6745    1.2005   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    1.0512    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.4249    2.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8468    2.2534   -0.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0095    3.0049    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061   -0.5732    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -0.3786    2.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655   -0.2413   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    1.7345   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    1.8669    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    2.4279   -1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -0.6282   -1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872   -1.4727    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683   -1.6155   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    0.5131   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    0.1146   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911   -1.2646   -0.7497 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0620   -1.5471   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -2.3889   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.5048    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    1.5691    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -0.7344   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    0.2568   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.9252   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.2231   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.5074    2.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -0.2084    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.2286   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493    0.8666   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    0.2529    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    1.9618    2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -0.1769    3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    3.2286    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    3.6981   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    3.3057    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    3.1925    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -1.1465    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1623    0.4931   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -1.1316   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957    1.7213   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    2.2305    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659    2.3725   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    2.6451   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763    1.8476    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    2.8923   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    3.1158   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.4780   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350   -1.0968   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    0.2418   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -2.0889    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -1.8246    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -0.2722   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    0.5209   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060    0.1396    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328    0.8787   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798   -1.2513   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082   -0.7894   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491   -1.5534    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -2.5266   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -3.8017   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 64  1  0  0  0  0
  2 26  2  0  0  0  0
  3 31  1  0  0  0  0
  3 73  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 27  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081085

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
16
18
9
12
8
19
11
2
14
7
5
17
13
20
15
4
10
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
12 0.14
15 0.28
18 -0.28
19 0.14
2 -0.57
24 0.06
25 -0.14
26 0.49
29 0.06
3 -0.65
31 0.66
4 -0.57
63 0.15
64 0.4
73 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
3 3 4 31 anion
5 16 22 27 28 29 hydrophobe
5 5 6 9 11 14 rings
6 12 18 20 24 25 26 rings
6 5 6 7 8 10 13 rings
6 7 8 12 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
5

> <PUBCHEM_CONFORMER_ID>
002F037D00000003

> <PUBCHEM_MMFF94_ENERGY>
91.5361

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.126

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13542463172704706240
10319926 262 14836128766551671507
10670039 82 15719106938071842244
10693767 8 18333722516649519354
10906281 52 13262667098678707357
12011746 2 17241315997673742921
12166972 35 18273495697638147200
12760667 363 18411144602138694584
12954195 1 17749670697059959108
13140716 1 14188722125635774061
13533116 47 18272934959951540648
13782708 43 18412825806498157727
14251764 30 18413386553080589141
14347332 77 18411698751451159028
15183329 4 17530963562503414760
15320294 125 17275100648041096597
15475509 35 17846774135550028434
16994733 274 11674872312113765615
17349148 13 17059788843883390041
19315092 285 17704072898042125864
19958102 18 17676206853688362978
2026 5 18410854343675107158
20567600 247 18413669110805952070
20691028 202 7925913668683765342
21033650 10 16443066058455447325
21057603 130 18272656745065776586
21307412 95 17967540094187009690
21344244 181 18187081805819461339
21637258 2 18202563999027322304
21641784 216 15430305906563466948
21682296 61 18409453570076114300
21792934 111 13614251399600972107
22061861 79 18260267464617074500
22393880 68 16878222081761858217
23559900 14 17894633669067702872
23569914 152 17538812846907042223
23569943 247 18339642239713724963
2838139 119 11169921597585339742
34797466 226 17313390092243039853
392239 28 11600005436044704650
397830 11 10303807730758412669
4015057 19 18335146439561990249
4058900 60 13623520234545280529
4173938 77 11603409550036533302
4258327 124 12396298175925684579
437815 12 18333452040978513060
474113 269 17346590860141288005
5104073 3 14979109349186141403
59755656 215 17168135754465113312
6608658 132 14562803322591690702

> <PUBCHEM_SHAPE_MULTIPOLES>
614.49
18.42
2.93
1.98
14.42
0.65
-0.5
16.85
6.69
3.3
0.55
-1.82
0.04
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1286.734

> <PUBCHEM_SHAPE_VOLUME>
345.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
