71378321
  -OEChem-04232410023D

 25 26  0     0  0  0  0  0  0999 V2000
   -5.0753   -0.4637    1.0252 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    1.5429    0.2203 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929   -0.1401   -1.1248 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -0.8390   -0.1150 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    0.6107    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    2.6611    0.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -0.3239   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.0461    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.5157   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -0.9764    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.5136   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -0.7914    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    0.6986   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -1.7743   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687    0.2437    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.8843   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    0.4647    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -0.7481   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    1.6756    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -1.6291    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    1.0280   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -1.3078    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    1.3524   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -2.6585   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -2.8530   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6 19  3  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71378321

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 1.16
16 -0.15
17 0.38
18 0.19
19 0.48
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.34
4 -0.19
5 -0.62
6 -0.56
8 -0.14
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
6 5 9 14 16 17 18 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0441259100000001

> <PUBCHEM_MMFF94_ENERGY>
40.7788

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334290946880613036
10912923 1 17847059982798054427
11132069 177 17676205792757464399
11287383 113 18411139151582570315
11471102 20 18413389839305401506
12107183 9 17408815319480639259
12236239 1 17060337405553698158
12403259 415 18040992916914324740
12730499 353 18409176523517030626
13081056 2 18335419062779609740
13167823 11 18202278100450769815
13533116 47 17241034405973475275
13675066 3 18040441001158946483
13955234 65 18412543194025403714
14528608 73 18272087231537170540
15219456 202 18334577966612538986
15342168 16 18265615571016839396
15375358 24 18259703414883097563
17834072 33 18201998845813557655
17844677 252 18341338816346260617
1813 80 17201095686410404230
18186145 218 18040715818899457567
19026448 5 17846215536461599319
200 152 18131348579414639995
20279233 1 18187653483114623210
20645477 56 18186800296340034838
20645477 70 18272090470359496486
21033648 29 17530953670819510933
21065201 7 16878224173331608483
21452121 103 18410849976167289520
21618674 25 18336543910508966882
22854114 59 18409729564537398472
23402539 116 17676485042973180063
23557571 272 17241044306046808468
23559900 14 17749398035683024734
34797466 226 17846506958450744525
3545911 37 18334581260593940146
449060 50 18410014364061473817
474 4 18340766061088082184
495365 180 18343293786870136354
5104073 3 18333453148736742995
542803 24 17346601876289322251
633830 44 18339074887724084823
69090 78 18408038507402061223
77779 3 18413389817609122919
8272917 22 18059299751310160934
9999458 23 18335421271115603558

> <PUBCHEM_SHAPE_MULTIPOLES>
351.95
11.29
1.8
0.9
4.17
0.55
0.03
2.95
-0.56
-2.59
-0.15
0.69
-0.03
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.341

> <PUBCHEM_SHAPE_VOLUME>
190.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$