71302557
  -OEChem-05132414463D

 24 25  0     0  0  0  0  0  0999 V2000
   -3.6434   -1.3860   -1.0705 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -0.7418   -0.4375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -0.1236    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    0.4819   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    0.7667   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    0.1713    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -1.2990    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -0.6935    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -1.5840    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    1.3150    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    1.4327   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    1.5354    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    0.6186    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -0.4937   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.6822   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -2.0036    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.9282    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -2.4990    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    2.0262    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    1.2137   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    2.4682   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    1.3638   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    2.4194    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    0.7703    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71302557

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
6
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 0.5
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
23 0.15
24 0.15
4 -0.14
5 -0.15
6 0.31
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 2 6 10 12 13 14 rings
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
043FFD9D00000002

> <PUBCHEM_MMFF94_ENERGY>
39.2645

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18049967135210794408
12236239 1 18411136909335075184
12553582 1 17914885664055634423
12932764 1 18273215291823209985
13296908 3 15482667966034940452
13538477 17 18271522005356570689
13760787 19 18412266129536474335
14144814 61 18410856525295921104
14325111 11 18408326570652498896
14897335 6 18188212104252251810
15279307 12 18340768143830819987
15342168 16 17532112616051858596
15375462 189 18412830187681155177
15442244 35 18120654626380565882
15669948 3 18131066035064704975
15775835 57 18409739438794169796
16752209 62 17988347209882392575
16945 1 18338516459869936456
18186145 218 17749393641683171338
19026448 5 18411138021763272868
19050596 39 18410292484457704120
19422 9 18412545383809650382
200 152 18335976519416994903
20279233 1 15719111361693016760
204376 136 17605003679243855876
20645464 45 15357701902770800225
20645477 70 17895468133525641859
20715346 28 15936419930823258576
21499 59 18041006197448868004
21524375 3 18188212121585192732
21639500 275 17968095369323737452
2255824 54 18114747027983475426
228727 97 18342465871388153560
23402539 116 18272649052436497316
23402655 69 18335138648459517156
23463225 33 18267583515956355682
23557571 272 17203603822202860608
23559900 14 17488744463617575278
23598291 2 18338238154668786982
2748010 2 17545884188220606496
3082319 5 18411700980338283852
3248919 1 18186237329307003890
474 4 17968668227909375708
57096353 35 18411136982365356932
581208 293 18186799180181333240
603831 33 18340760533037638119
7615 1 18337101272488513400
77492 1 18410855430084502856
8030462 33 18411418422987590632

> <PUBCHEM_SHAPE_MULTIPOLES>
275.86
6.93
1.64
0.97
0.26
0.03
-0.03
-0.68
-1.37
-0.48
0.08
0.19
0.01
-1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.729

> <PUBCHEM_SHAPE_VOLUME>
152.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$