5281034
  -OEChem-07012622323D

 56 59  0     1  0  0  0  0  0999 V2000
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    5.4354    0.7676   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -1.6464    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    0.7167   -0.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0316   -0.6313    0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9912    0.9275    0.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0825   -0.2273   -0.2359 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4146   -0.0586    0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4780   -0.4870   -0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1612   -1.7530   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -1.6260    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    1.3520   -0.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4897    1.7348    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    2.2961   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8236    0.9985   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    2.4863    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -0.8092    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.1093   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -0.2425    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    1.6248    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -0.7963   -1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.8755   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    0.5224   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -1.8435    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    0.7364   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.9114    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6060   -1.8712    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -2.3949   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    1.3743   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    2.6391   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    2.0419    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    3.0987    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    2.4084   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    1.1190    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644    1.4517   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    3.4474   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    2.5550    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -0.7432    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -0.0572    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -1.7942    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.0907   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -2.1180   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -0.0836    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.4474    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -1.2589    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    1.7605    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2095   -0.7012    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 54  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  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 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  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 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
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 17 42  1  0  0  0  0
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 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
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M  END
> <PUBCHEM_COMPOUND_CID>
5281034

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
18 0.14
2 -0.57
20 0.06
22 -0.12
23 0.49
24 -0.07
3 -0.53
54 0.4
55 0.15
56 0.45
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
5 4 5 9 13 15 rings
6 4 5 6 7 10 11 rings
6 6 7 8 12 14 16 rings
6 8 12 18 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0050950A00000001

> <PUBCHEM_MMFF94_ENERGY>
91.8485

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.684

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17458059391714548225
10622 236 17844221112036581807
11578080 2 16843030090501159938
12011746 2 18334852831840322685
12107183 9 17689998933946551194
12166972 35 17988641947549301889
12236239 1 18040155106518476470
12403259 226 18340763849396293401
12788726 201 18195522584935119873
13224815 77 18202850958719162573
13288520 33 18340488880629910823
13544653 18 18409737256950686028
13862211 1 18413385427883761566
14790565 3 18338242556894811816
15099037 51 18410855443138372191
15183329 4 18408887304608536894
15188451 53 16128076945713057781
15196674 1 18410857650582802692
15536298 74 18342455975699230880
15788980 27 18411139125554017686
16752209 62 18337099090866692529
16945 1 18194969775335725537
17349148 13 17918275367760718215
17492 89 18196084680327231343
17857418 61 18413103940491445862
18186145 218 17531243967669310681
19591789 44 18410291389193563970
19862831 5 17894347774131463562
200 152 18201720660813346617
20645477 70 18335418010311960694
20775438 99 16978106254137312375
21033648 29 17968081063041012077
21236236 1 18339924818744566685
21267235 1 18411145731287838318
21279426 13 18336263431722069421
21682296 61 18270688545678983694
221357 26 18409725175571620965
221490 88 18191874632712378169
22393880 68 18113887252665660341
23402539 116 18342734079094641054
23522609 53 18126597645390297553
23559900 14 18341887541041041128
2871803 45 18187362117096949804
3004659 81 18260551091937026350
3286 77 16988553628328285675
335352 9 18411418367812704389
34934 24 18340201994590512612
350125 39 18412548704579161945
4214541 1 18411419484045200101
474 4 17458914859084972868
4921388 177 16298680472334040561
5104073 3 18412547600070726784
5283173 99 18115300077441317101
559249 180 18337105648975785298
633830 44 17530965825771773016
7495541 125 17703783739105197552
9709674 26 18264488558649689147

> <PUBCHEM_SHAPE_MULTIPOLES>
476.3
11.66
2.26
1.09
3.62
0.66
0.19
-3.65
-1.82
0.65
-0.02
-0.75
-0.26
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.857

> <PUBCHEM_SHAPE_VOLUME>
262.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
