5997
  -OEChem-05062002173D

 74 77  0     1  0  0  0  0  0999 V2000
    7.4996    1.5828   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.1082   -0.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1192   -0.4371    0.9962 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4069   -0.5652    0.9577 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9478    0.0601   -0.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2919   -0.8444    0.1890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3507   -0.3835   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -0.0819   -0.4669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8724   -0.9821    2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -0.4327   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.1293    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.1295    2.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507   -1.6209   -0.5805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5360   -2.6262   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    0.2693    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    0.9005   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.3709    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -1.5261   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816    0.5131    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    1.0788   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -1.2758   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    1.5067   -0.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2110   -1.3511   -2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    0.2026   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5950    0.4923    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0210    1.9641    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9608    2.4322   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    2.8612    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.6430    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.6247    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    1.1384   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    0.2316    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.6670   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -0.8152   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.3057    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -1.9538    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -1.4584   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    0.1809   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -2.1380    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -0.4196    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.4861    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.0968    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -2.6991   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -3.0472   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -2.8514   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -3.1942    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.8900   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    0.5660   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.6439    2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.7868   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -1.6694   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -2.2625   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    0.8850    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -0.4372    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    0.1540   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    1.8311   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -1.8725   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -1.6028    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    2.5078    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371   -0.2938   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -1.6408   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.9624   -2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754    0.8060    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073    0.5076   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    1.8603    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571    0.2080    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3119   -0.1425   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556    2.0552    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5096    1.7460   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214    3.4218   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    2.5173   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5260    3.8837    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 65  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
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  5 10  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5997

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
8
4
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
15 -0.28
17 -0.29
19 0.14
22 0.28
49 0.15
65 0.4
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 23 hydrophobe
3 26 27 28 hydrophobe
5 13 21 24 25 26 hydrophobe
5 2 3 6 9 11 rings
6 2 3 4 5 7 10 rings
6 4 5 8 12 15 17 rings
6 8 15 16 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000176D00000001

> <PUBCHEM_MMFF94_ENERGY>
82.553

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.771

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14201398317544894844
10554248 39 18199174101953245359
10674148 151 18114187432842097806
10693767 8 14548746058220655756
10763959 59 17846497071130424904
10906281 52 17676499366678374398
11456790 92 17530959199002116096
11578080 2 18129671794048770365
11646440 116 15791729715594053676
12011746 2 16702310087321501690
12035758 1 14490475287696122777
12236239 1 17967809478914911594
12596602 18 17530688727435562617
12788726 201 18040703771474481796
12838862 33 15913321408802949984
13140716 1 15431175757926876262
13540713 4 16055169497864760667
13690498 29 16987705965868870375
13914758 101 18342460322649070642
14251764 18 17386006217161245607
14251764 30 8502655891874380677
14765038 42 16950288428821426101
14849402 71 17168435985638482997
14931854 50 16988575610561587846
15183329 4 16630528406409440099
15196674 1 15625960754516932474
15238133 3 18333725836347762376
15840311 113 17822853057797274213
17349148 13 13038919857996304966
17980427 23 17967535700941478639
18222031 100 14405187257277350666
20105231 36 15068620466676381880
20511986 3 17917986187750276934
20775438 99 12676311884408373973
21033648 29 18200865270647027048
21267235 1 15625393462087966950
21279426 13 16487252213924147391
21424621 283 18407760322496464899
21521239 73 14476956787811061861
21623969 137 14345793842346874809
21756936 100 18113336432095723219
21781055 127 17458634398395783884
21792961 116 17274830168344647799
21859007 373 17560505236312641768
22122407 14 18042137586055571521
221357 26 15410623592460290010
2215653 11 15913331307642354906
22393880 68 16773787139040921655
23559900 14 16056880286053780946
23569914 152 15836511509965455149
23576562 1 16844434098215242269
2838139 119 18336546109696149021
3004659 81 16415479384839559866
312425 54 12974155234818435261
3178227 256 15068343419394461636
3633792 109 18059303063262761046
3882209 13 16194826947298677463
392239 28 15719396157206857359
4058900 60 18343027649132611883
4093350 32 18187080646932444458
4098825 35 18412826850544501902
4340502 62 14996282517783219032
465052 167 11169916086851966654
474113 269 17131275628731627422
5104073 3 14635410659827713573
5385378 56 17022899021542622650
59755656 215 16988847167741490984
999808 66 12612750220459161881

> <PUBCHEM_SHAPE_MULTIPOLES>
570.36
18.22
2.24
2.01
9.38
0.64
-0.38
16.13
3.09
3.43
0.33
-0.76
-0.09
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1181.228

> <PUBCHEM_SHAPE_VOLUME>
325.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
