66898
  -OEChem-04252405403D

 30 30  0     0  0  0  0  0  0999 V2000
   -3.4683    0.2426   -0.0786 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -0.7300    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.2618   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    1.4695    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -1.0051    0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -0.4438   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    0.9821    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.3403    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.5746   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -0.7451   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.6790    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -0.1954   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.7498    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.4137   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.9943    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    1.6701   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -2.3384   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -1.4737    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    2.5672    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    1.7116   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -0.7448   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270   -1.3749    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    1.0982   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    0.6602    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -1.9595   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -0.1487   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    0.8293    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -0.7821    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -1.7612    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   -1.5668    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  2 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66898

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.38
12 0.27
13 0.11
2 -0.68
25 0.36
3 -0.65
30 0.5
4 -0.65
5 -0.9
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
4 1 2 3 4 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001055200000002

> <PUBCHEM_MMFF94_ENERGY>
2.2399

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410572886309729958
11987891 27 16845286138037240574
12162725 195 18343585127049070009
12932764 1 17458619008309318779
13081056 2 18334858337508412965
13922767 16 18411134740919896776
14123238 8 18187085069920317459
14144814 61 18410856533885862211
14252887 29 11602810295013779368
14325111 11 18410576201375791882
14415576 193 18341618113800549374
15442244 35 18124881149104097634
17834072 33 18340767134476289967
18186145 218 18333733489836889818
200 152 17989207031943057482
20279233 1 17458346342321010411
20432913 95 9223229658747059405
20606313 2 18412544323469491548
20645477 70 18341054034456001654
20828058 21 16370724824734736062
23402539 116 17346595257776575460
23402655 69 18272650134388486620
449060 50 18261675968876657564
548570 60 18333729134692669869
77779 3 18411704287563425971

> <PUBCHEM_SHAPE_MULTIPOLES>
248.79
9.7
1.41
0.82
4.25
0.24
0.18
0.88
0.08
-0.75
-0.13
0.6
0.06
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.7

> <PUBCHEM_SHAPE_VOLUME>
154.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$