5462504
  -OEChem-04252402163D

 45 49  0     1  0  0  0  0  0999 V2000
   -1.2198   -0.8139    1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -2.9510   -0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    1.2326    0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507   -0.0277   -1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    0.4197    0.3618 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.1298   -0.6978    0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0865   -1.1421   -0.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9483    0.1056   -0.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0357   -1.6454    1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9491   -0.2539    1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    0.4405    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.3006   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.7872    1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    1.4198   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -2.7285   -0.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3423   -1.7668   -1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    0.3425    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -2.4748   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.3916    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    2.4049   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    1.3072    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    2.3574   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660    0.5085   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    0.4839    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -1.9235   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -0.1919   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   -2.1639    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -1.1358    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    0.1568    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    1.1362   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    2.2531   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    1.7750    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    0.8669    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -3.6746    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -1.6748   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -2.9479   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    2.4027   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246    1.0950   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    1.4357    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    3.1998   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    3.1325   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -3.1307    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318   -0.0013    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1091   -0.0863   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333    1.5038    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5462504

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
4
10
6
8
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
11 -0.14
12 0.14
13 0.27
14 -0.14
15 0.42
16 -0.29
17 0.08
18 -0.29
19 0.27
2 -0.68
20 -0.15
21 0.08
22 -0.15
23 0.66
24 0.06
3 -0.23
35 0.15
36 0.15
4 -0.57
40 0.15
41 0.15
42 0.4
5 -0.81
6 0.14
7 0.14
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 cation
5 1 6 9 11 17 rings
6 11 14 17 20 21 22 rings
6 5 6 7 8 10 13 rings
6 6 7 8 11 12 14 rings
6 6 7 9 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
005359E800000001

> <PUBCHEM_MMFF94_ENERGY>
86.894

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.874

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18202004339520165872
10863032 1 16773790415799898070
10906281 52 18114763546280210305
10948715 1 18343864403150127196
11578080 2 17629475569599189880
12011746 2 18334580127107865004
12293681 4 17756995875447448083
12423570 1 7828236882846663106
13134695 92 11458722615422992378
13140716 1 18117003388466937969
13224815 77 18262519174358188129
13583140 156 16732985366335344457
14178342 30 17975408019165120553
14787075 74 17917701448492958769
16945 1 17749968669095237032
17349148 13 18261108569374157761
17492 54 18263065751858919069
17980427 23 18044652233936529276
20691752 17 17461178568552773865
20905425 154 17901664869395457594
22182313 1 18195838286321419999
2334 1 17828781868495501428
23402539 116 18409724097033513815
23419403 2 15193300866764873570
23557571 272 18198065974225369186
23559900 14 17903629679436518796
25222932 49 17604442906912785443
2748010 2 18192461647357340642
3052486 1 18339070618405682671
3060560 45 18334300838169066879
3286 77 17845369942925823010
3323516 105 17632296726892674207
34934 24 18042126612688112052
350125 39 18194683657430516962
427121 178 18202278091591387530
4340502 62 17632293484229269451
5845 1 12758838873135302550
69090 78 18410573989815813504
81228 2 17980731025764438002

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
6.89
2.78
1.49
4.69
1.35
0.11
-3.16
0.88
0.38
-0.9
-0.71
0.2
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1044.401

> <PUBCHEM_SHAPE_VOLUME>
242.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$