12266767
  -OEChem-04262407403D

 47 50  0     0  0  0  0  0  0999 V2000
   -3.8662   -2.8699    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    3.7507   -0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -2.3476   -1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    2.4426    0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -1.6869   -0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    2.0830   -0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -0.5743   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -0.1705   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    1.0414   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -1.3214    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -2.1049   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    3.0826   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    2.3925    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -2.4933    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -3.2577   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -1.2443   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276    1.3434    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    3.3621   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    2.7029    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -0.9525   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.2963    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -1.9405   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    0.5623    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -1.6730    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   -0.4230    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.8675   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    0.2716   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -0.4544    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -1.0773    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -2.4344   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -1.2660   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    2.7453   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863    4.0007   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    3.2652    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    1.5619    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -3.3596    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -2.2025    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076   -3.5297   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -4.1503   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    4.1851   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    2.4902   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    1.8214    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    3.0389    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -2.9237   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    1.5297    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -2.4400    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -0.2148    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12266767

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
8
5
6
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.27
11 0.27
12 0.37
13 0.37
14 0.28
15 0.28
16 0.47
17 0.47
18 0.28
19 0.28
2 -0.56
20 0.09
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
4 -0.57
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.81
6 -0.84
7 0.41
8 -0.12
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
6 1 5 10 11 14 15 rings
6 2 6 12 13 18 19 rings
6 20 21 22 23 24 25 rings
6 8 9 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00BB2D0F00000001

> <PUBCHEM_MMFF94_ENERGY>
72.2268

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18334856177298060159
1100329 8 17543622037689543626
11578080 2 16987125384325190129
11582403 64 15307509416412386239
12422481 6 18199773396009310403
12553582 1 18196379332152472654
12788726 201 18264752321118175611
13004483 165 18339356469869515971
13052359 8 18192146005952421301
13134695 92 18048314745648997247
13140716 1 18341053003325831217
13540713 4 18201714012916187406
13544653 18 18262798604577115950
13583140 156 17024592179682695916
13911987 19 17250350856154445740
13965767 371 17557462879175563067
14223421 5 18341043095094755104
14787075 74 17985534564417600493
14790565 3 17040354086393204196
14866123 147 18191863422953867507
14955137 171 17471581404582644288
15927050 60 17905324031293034775
17357779 13 18270101513516184813
1813 80 18197512911291905766
19591789 44 17762338020236029999
20600515 1 17677055775117360447
20739085 24 18124043591420561294
21041028 32 18338517567998008903
21049683 118 17905859527915357505
21641784 216 18189067541436918276
22182313 1 17917716747756927862
23558518 356 18334294271164408920
23559900 14 17024016254311333326
2748010 2 18129937876458667462
3383291 50 17331399770753060810
350125 39 18342735260854823152
352729 6 18057603166651399652
5104073 3 18268977727830790450
81228 2 18334573538422304445
9709674 26 18199744748403450302

> <PUBCHEM_SHAPE_MULTIPOLES>
481.05
7.72
4.84
1.31
6.89
2.02
0.13
-4.56
1.64
-6.54
-0.01
-0.9
-0.13
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.165

> <PUBCHEM_SHAPE_VOLUME>
260.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$