5297393
  -OEChem-04262411083D

 24 25  0     0  0  0  0  0  0999 V2000
    4.8924    2.0983    0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -1.9754    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    0.1861    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    1.1474   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.7330   -0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -0.0524    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    1.0178    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -1.3622   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -0.7544    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -0.1864    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880    0.7782   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -1.6018   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -0.5316   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -1.0227    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -0.4267   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    0.9525   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.1670    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    2.0393    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -2.2428   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -2.6213   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -0.7334   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -2.1032    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -1.0241   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    1.4788   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5297393

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
16
11
13
6
4
17
8
9
12
3
15
18
14
5
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.4
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 0.37
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.55
4 -0.31
5 -0.31
6 0.12
7 -0.15
8 -0.15
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0050D4F100000001

> <PUBCHEM_MMFF94_ENERGY>
45.9473

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.043

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261106357972500061
10608611 8 18410572894446198200
11471102 20 18411981356257053806
12107183 9 17762336907660048889
12916748 109 18409172116685016305
13081056 2 18410013221373449765
13167823 11 18412823573205172319
13675066 3 18040722454455079283
14415576 193 18411421709085971558
15196674 1 18410855455838482245
15239154 128 18410857659288879220
15375358 24 18335140916487027554
15442244 35 18194965136902713386
15536298 74 18411982446920284166
17834072 33 18341893012881785958
18186145 218 18113615651455032614
200 152 17917989473547535387
20300324 65 18201716271820902845
20645477 56 18336545009783399472
20645477 70 18272091561297104878
21267235 1 18411145714176690278
212847 35 18343863299185484728
21452121 103 18341603842204649128
21652331 79 18409729564680180613
23402539 116 18271799125394562533
23402655 69 18272651251011197428
23559900 14 18272087141928731218
245318 6 16810404329553232060
351380 180 18411697673424455941
3545911 37 18410014351013152076
4047638 21 18407761443593672706
42 15 18261394425064516430
4214541 1 18410856534154919845
449060 50 18335984246079023796
474 4 17749675211402532708
5104073 3 18408323280565022298
542803 24 17346602975679702297
633830 44 18341047415610445567
69090 78 18413105069704146743
77779 3 18410856546865754927
90127 26 18335432243881065634
9709674 26 18411706495087530022
9971528 1 17894632543833413308

> <PUBCHEM_SHAPE_MULTIPOLES>
310.33
10.93
1.92
0.6
1.67
0.18
0
3.83
0.07
-1.06
0
-0.05
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.2

> <PUBCHEM_SHAPE_VOLUME>
172.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$