6010
  -OEChem-07012622323D

 52 55  0     1  0  0  0  0  0999 V2000
   -5.0212   -0.9419    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504    0.0547   -1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.5035    0.1751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8122    0.7608   -0.2340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4050    0.8179    0.3753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4014   -0.4358   -0.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9815   -0.2084   -0.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8234   -1.7246   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -0.4472    0.4576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7830    1.8974    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -1.7541    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    1.3114   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    2.0983   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -0.6493    1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    0.9113    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    2.1388    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -1.5754   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -0.5279   -1.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -0.7094    1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -1.4633   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    1.0589   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.1088   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    0.7563   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.8247    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -0.3548   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -1.7118   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -2.6534   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    2.7799   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    2.2080    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.9850    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -2.5920   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520    1.4995    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140    1.8099   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    2.9807    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    2.1670   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    0.1647    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945   -1.5862    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -0.6673    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    2.2147    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    3.0548    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -1.5496   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -2.5622    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696   -0.2500   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.0026   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -1.6040   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.0281    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -1.7311    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -0.5806    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -1.8887    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510   -2.2268   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982   -1.6179    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    2.0374   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 49  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6010

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
15 -0.28
16 0.14
2 -0.57
20 0.06
21 -0.14
22 0.49
49 0.4
52 0.15
7 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
5 3 4 7 10 12 rings
6 3 4 5 6 8 11 rings
6 5 6 9 13 15 16 rings
6 9 15 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000177A00000001

> <PUBCHEM_MMFF94_ENERGY>
76.7018

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894347804454658793
10498660 4 17385715889866496333
10759866 29 17749665169599949200
10967382 1 18411415145911797432
11578080 2 16952239912407260535
12011746 2 18408319986620563245
12236239 1 17894911811265524570
12403259 415 18335131008308900397
12553582 1 18412536626307796481
12788726 201 18125721192804455264
13140716 1 17905319985343645465
13221675 6 18408602586746726050
13224815 77 17967810548356214057
13583140 156 16732704973421120185
14790565 3 17691976959597700857
15196674 1 18410575058893294636
15536298 74 18272082837980993776
15788980 27 18060138734553294716
15848702 151 17703519804527010566
1601671 61 18411137991915065420
16752209 62 18339632361140542641
16945 1 18339921644320292153
17349148 13 17775002396954435375
17357779 13 18336536170846323237
18186145 218 17894624834103274945
19862831 5 18408321090263634160
200 152 18131350808265068929
20645477 70 18337386149126866508
20775438 99 16907453822911185103
20871999 31 18409730638400613348
21033648 29 18114169861493040973
21267235 1 18412272743512024398
21637258 2 15913051959481402526
221357 26 18412541011844140581
221490 88 18265901430648269706
22393880 68 18337096926224242045
231179 274 17385435527565681948
23402539 116 18343018861602377516
23493267 7 18040156218645961786
23559900 14 18201429320202260008
2871803 45 18334011683817321452
296302 2 15357695283999129408
3004659 81 18261678061401781342
3286 77 16487247790018012458
335352 9 18267866086176094421
34934 24 18410851088500255536
350125 39 18411704253816007129
4280585 95 17336199165389836030
4340502 62 16370734694574805736
474 4 17313394473742372692
4921388 177 16443641171892901233
5104073 3 18411418392922950320
633830 44 18261950756890066159
7364860 26 18199744902948660136
9709674 26 18338793549948853291
9981440 41 17326055552042718592

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
9.85
2.04
1.23
2.52
0.51
0.19
-0.93
-3.16
0.06
0.07
-0.39
-0.3
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.715

> <PUBCHEM_SHAPE_VOLUME>
242.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
