108814499
  -OEChem-06192423253D

 24 25  0     0  0  0  0  0  0999 V2000
    2.9680    1.7881    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -0.1731    0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    1.3437   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    1.1228    0.1154 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3153   -0.5690    1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -0.8759   -0.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.0775    0.3379 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2500    0.6357    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -0.4841    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.7327   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    0.5448   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -1.7568    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -1.8769   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    1.2680    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    0.1325   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.4444   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    1.4703   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422   -2.6364    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -2.8701   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    1.6402    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    1.6381   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -1.8387   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -0.1203   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -1.5362   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
108814499

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
9
21
3
13
11
26
12
24
17
5
20
10
15
14
23
4
7
25
19
16
22
1
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.12
11 -0.15
12 -0.15
13 -0.15
14 0.56
15 0.57
16 0.3
17 0.15
18 0.15
19 0.15
2 -0.36
22 0.37
3 -0.57
4 -0.52
5 -0.52
6 -0.55
7 0.8
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
5 1 2 8 9 14 rings
6 8 9 10 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>
14

> <PUBCHEM_CONFORMER_ID>
067C60A300000002

> <PUBCHEM_MMFF94_ENERGY>
39.8769

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.907

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18343306967834448329
10608611 8 18335412418328098477
10980938 120 18341323440421226966
11471102 20 18413102849216221014
11615757 297 18131634482586756201
12644460 14 18335136462822317114
13214271 11 18335138709337768767
13583140 156 16444161240808494772
14252887 29 18113341885875942642
14445660 50 18273497883966177535
15375358 24 18186236217374704003
15775835 57 18201717383531721350
17834072 33 18131343138181504831
18186145 218 18343861126105917862
19050596 39 18410851066492870487
20279233 1 17676487233670082543
20645477 70 18268418058409658023
21065199 12 18261396616056850835
22854114 111 18410570691133087822
22854114 59 18409449189183111409
23402539 116 17560792247417605356
23402655 69 18273208694679473373
23559900 14 17458911426921033690
26918003 58 17967813843018175241
4047638 21 18272371983995875430
42 15 18113616768151596366
449060 62 18413386549138919774
4990 188 17703796941929539790
5104073 3 18410288125161182459
602551 16 16371016246776603219
633830 44 18272650190386377908
7364860 26 18271524191880397190
8272917 22 18200878374571583342

> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
9.37
1.65
0.78
6.84
0.17
0.11
-2.57
1.95
-1.19
-0.02
0.63
0.07
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.65

> <PUBCHEM_SHAPE_VOLUME>
159.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
