72512
  -OEChem-05062401523D

 37 40  0     0  0  0  0  0  0999 V2000
   -4.7859   -1.5016    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091    2.0469   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -1.6719   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -0.0955   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -0.0272   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -1.1551   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.5204    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    1.3224   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -0.8729   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.4597    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -2.5811    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    2.9488    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    1.7582   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    0.7002    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -1.8836   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891   -0.5726   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.7832   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -0.3840    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259   -1.0140    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    3.0563   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -2.0569    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -2.9078    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -2.6965   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -3.2857   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    3.1613    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    3.1617   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    3.6591    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    2.8144   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    1.6982    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -2.9408    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262    1.1607   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -0.2357    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869   -1.8870    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3491   -0.4468   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485   -0.4462    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72512

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
12 -0.15
13 0.14
14 0.14
15 -0.15
16 -0.15
17 0.16
18 0.08
19 -0.15
2 0.03
20 0.16
21 0.28
22 0.27
23 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
5 -0.15
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
5 2 4 5 6 9 rings
6 3 10 11 16 17 20 rings
6 4 5 7 8 10 11 rings
6 6 9 12 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00011B4000000001

> <PUBCHEM_MMFF94_ENERGY>
73.9844

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266741282114016622
10616163 171 18340206280625203511
10967382 1 18410855503494689572
1100329 8 18338795748909240602
11578080 2 16735788918838069150
11806522 49 18409167701268712374
12011746 2 18408609171232479094
12107183 9 17690844458509597843
12236239 1 17846782931679811195
12403259 226 18336259068109701604
13140716 1 18411987957390056273
13862211 1 18409164385928935034
14341114 176 18411425016068461987
14790565 3 18337962285194915252
15196674 1 18410573959386941604
15230672 131 13002012032219783203
15536298 74 18342455945956070248
16945 1 18122624959591443876
17492 89 18266457594607065674
1813 80 17530685402777460740
18681886 176 18413102879581607610
19591789 44 18411135857168606807
200 152 18273210898504065601
20028762 73 18201715188967990271
20261772 1 18131629006234896335
20645477 70 18334855056132280233
21267235 1 18411426111132291007
21421861 104 17609215649958695930
21709351 56 18409442570881361773
221490 88 18335989756358391379
23402539 116 18410568457570908342
23559900 14 18410565189391225657
2871803 45 18333445448261391419
3286 77 18335420170881198324
335352 9 18266459806604225157
34934 24 18192708943363857929
350125 39 18411139151498394949
4214541 1 18410856525786771681
465052 167 18342463663664434151
5104073 3 18341048527764064305
59755656 215 18261107448952234967
7364860 26 18341048622812948392
9709674 26 18408609183890657491
9981440 41 17545034270334135400

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
10.42
2.6
0.6
6.74
0.5
0
-3.53
0
-1.01
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.261

> <PUBCHEM_SHAPE_VOLUME>
220.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$