44601516
  -OEChem-04182420163D

 33 35  0     0  0  0  0  0  0999 V2000
    3.3429   -1.9651    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081   -0.0266    0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    1.6354    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    0.3008   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    1.6168    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    1.5321   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -0.9058   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.2582    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.3959   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -1.0031   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286   -0.9167    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -2.1346   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -2.1785   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    1.4043    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -1.0808   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    1.3111    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    0.0687    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    0.4947    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8450    1.1931    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    1.9132    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    2.4052   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.3764   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    2.4912   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -3.0729   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -3.1510   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    2.4013    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -2.0499   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    2.2492    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805   -0.3264    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337    1.4189    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    1.7178    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677    1.8294   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9077    0.9297    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44601516

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
11 0.47
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.07
19 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
4 -0.14
5 0.14
6 0.14
7 0.09
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 4 5 6 7 9 11 rings
6 4 7 8 10 12 13 rings
6 8 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11

> <PUBCHEM_CONFORMER_ID>
02A890AC00000001

> <PUBCHEM_MMFF94_ENERGY>
63.1927

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.492

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17617659856306119434
10967382 1 18410575080383968414
11132069 177 18410293618276309350
11471102 20 18410572860176065759
11578080 2 16986581220342898491
12236239 1 18060700580926987109
12251169 10 18334857238139080092
12403259 415 18187926114837847005
12403814 3 17821721758357106237
12592029 89 18334014960545163363
12838862 33 18339060662344514084
13140716 1 18050291667212723776
13380535 76 18410577296650721447
14790565 3 18412551989659697561
15196674 1 18411136922515590543
15442244 35 18266178336085868826
15536298 74 18342177739560287166
16945 1 18266182914536915062
18186145 218 18339647741465779030
18522853 276 18412826884503449817
200 152 18202559571490812661
20510252 161 18272935981462751712
20645477 70 18340206280382714511
21267235 1 18338806597901684610
21421861 104 17822840988786458458
21524375 3 18410294722225589095
23402539 116 18271801362935562133
23402655 69 18272366460609891205
23463225 33 18408323259253760718
23557571 272 17773880976651315078
23559900 14 18201440307561740852
2748010 2 18338241453414926766
293599 30 18412265046941043012
335352 9 18410293588633837198
34934 24 18411978096266210246
350125 39 18410012130599969253
3545911 37 18410013238848653044
474 4 18113904883126784044
5104073 3 18336831896740468987
537710 114 18341896276988463009
58051976 378 18413673504325335573
59755656 215 18411705353037030158
69090 78 18412260649058211663
7364860 26 18270121197425674774
9709674 26 18411143571125393598
9981440 41 16963514712286705224

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
10.16
2.17
0.64
3.25
0.64
-0.02
-4.55
0.71
-0.71
-0.04
-0.08
-0.04
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.2

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$