71301249
  -OEChem-06192615443D

 50 54  0     1  0  0  0  0  0999 V2000
    2.6013   -0.3697   -1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -0.4096    0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    2.4478    0.0401 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3473   -0.1086    0.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.2294    1.4546 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1190   -1.0361   -0.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6032   -0.5385    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.5478    0.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0868    1.5770   -0.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3201    1.9094   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.1170   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    0.0588   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.0498    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -0.3824    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -1.2722    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -0.3849   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -0.8812   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558    1.0580    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.2838    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    3.8272   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -1.0061    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177    1.1462    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -2.2516   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -2.3725   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -2.9784   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    0.7967    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.1253   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -1.2951    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446    0.3509    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.7184    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.7018   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.5847   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    1.8497   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    3.0161    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    2.1745    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.4354    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -2.2820    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -1.0661    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.2876    3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    0.7088   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -0.6633   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -0.7125   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    4.3138    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    3.8803   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    4.4336   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    1.9766    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -2.7732   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -0.3373    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827   -2.9429   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -4.0417   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 48  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  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
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71301249

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.27
11 0.57
12 -0.17
13 0.18
14 -0.29
17 0.03
18 -0.18
2 -0.51
20 0.27
21 -0.15
22 -0.3
23 -0.15
24 -0.15
25 -0.15
3 -0.81
36 0.15
4 0.03
46 0.15
47 0.15
48 0.27
49 0.15
5 0.22
50 0.15
6 0.22
8 0.2
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 cation
1 4 cation
1 4 donor
4 2 5 6 7 rings
5 4 18 19 21 22 rings
6 17 19 21 23 24 25 rings
6 3 8 9 10 12 14 rings
6 9 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043FF88100000001

> <PUBCHEM_MMFF94_ENERGY>
65.6282

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.918

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18127676155460822674
10369192 42 17270574083973356320
1100329 8 18411141368186569769
11045977 3 17704067391482647416
11056379 131 18267311924111213796
11370993 144 16988849341306289594
11524674 6 16917065529959003390
12236239 1 17822295660730216126
12553582 1 18336256894781961414
12633257 1 18411989074323821429
12788726 201 18261395481985375736
13009979 54 18271820063455569969
13140716 1 18341051942864366185
13540713 5 18126297578375049965
13782708 43 17489309651244229526
14910302 57 18199476463445463662
15042514 8 18411137991687984821
15196674 1 18339927125067904789
15442244 35 18339645671718985461
15537594 2 18114183012403235834
17492 89 18050851314827437295
17804303 29 18343865532552647681
1813 80 17676758864191679228
18222031 100 18411693313795286750
19141452 34 18273215304924396031
200 152 17095523972212497864
20511986 3 17895185585081251436
20600515 1 18272660038509640373
20626108 58 18269547411142879147
21033648 29 17060327514101714666
21267235 1 18338526326122309419
21315763 178 17967526861793346482
21781055 127 17344381941413396201
21859007 373 18116694258802898789
22950370 63 18334857221064907362
2297311 6 18342186527116038052
23366157 5 17899979623213871461
23402539 116 18342452638715143087
23557571 272 18131079182038959764
23559900 14 18202284731653278304
23622692 118 18198896105910586991
2838139 119 14548457947856829793
3004659 81 18260272962312363868
335352 9 18411421713855835661
3383291 50 18341895242867514299
339767 52 18335974315951300027
345986 75 17823396237457381656
351380 3 18113617876390536458
3882209 13 16906617124374595358
4409770 3 18044079169182391925
463206 1 18113613508303750122
5104073 3 18270125750602198913
5486654 36 18187651366096686403
559249 180 18334853892565583635
59755656 215 18270404875878922662
602551 16 18342737412416790362
67856867 119 18264490766237129292
6823239 73 18059585706523050748
9709674 26 18050009084640956555

> <PUBCHEM_SHAPE_MULTIPOLES>
493.68
12.18
2.99
1.26
7.82
1.5
0.28
-5.55
1.17
-2.95
-0.42
2.05
-0.35
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1093.342

> <PUBCHEM_SHAPE_VOLUME>
267.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
