346902
  -OEChem-05112420333D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.7373    2.4945   -0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.7201    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -0.8762   -0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    0.6273    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.1343   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -0.6575   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -0.1296   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    1.5699   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.8307    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.7525   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -0.2447   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.2610    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -0.2684    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -1.5590   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661   -0.4930   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -0.5094    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -0.6254    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    2.6560    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    1.8336    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -2.7649   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -0.1429   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -0.1718    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110   -0.1200    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -2.4157   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -0.5831   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -0.6123    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7060   -0.8186    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
346902

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.37
19 0.15
2 -0.55
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.63
4 0.12
5 0.36
6 0.18
7 0.09
8 0.63
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
6 2 3 4 5 6 8 rings
6 4 6 9 10 13 14 rings
6 7 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00054B1600000001

> <PUBCHEM_MMFF94_ENERGY>
53.7448

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408888416788762652
1100329 8 13796097870211979267
11471102 20 18409165541185044572
11578080 2 17487586742124659153
11796584 16 16732974298162503194
12032990 46 18334860514972306026
12236239 1 17775568663118396687
12553582 1 18341894086876849974
12670546 56 17346875663158678281
13140716 1 18123183769665728264
13296908 3 18260266339145849251
13544653 18 18335703823247838462
13760787 5 18411140255346779012
13862211 1 18410851049825015946
14115302 16 17604159197814530214
14252887 29 18201164282318442598
14289901 80 15123510336732561870
14386348 63 18040719181658539867
14576447 43 18129086995628681135
15196674 1 18410855417558478860
15375358 24 18113897186571698682
15375462 189 18131351912250999296
15848702 151 18060426776392868495
16945 1 18410855494983921740
17357779 13 18261381244010495061
1813 80 18271541826556964508
18186145 218 17385442107271073361
200 152 18343860018041291463
20279233 1 17822010917014653859
20645477 70 18409725145137883654
21267235 1 18412271614452746158
22094290 60 16443061699337474247
221490 88 18119531195996074483
22646028 1 17917990585680450919
23175994 123 18186805785830706061
23184049 59 18343868830945060735
23402539 116 18341326721380563158
23559900 14 17458059335890802058
26918003 58 18113335310397070098
2748010 2 18267859476711997148
2871803 45 18261672589048748802
312423 11 18265063440159597086
4047638 21 9223229654958377086
474 4 17700118087581959552
5104073 3 18267860585034859448
573450 72 16988563502801087619
602551 16 15051441773321780311
77492 1 17703794760149397941
83771 10 18341892978553689392

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
9.06
1.7
0.96
0.83
0.69
-0.02
-3.21
-0.11
-1.15
0.03
1.17
-0.13
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.688

> <PUBCHEM_SHAPE_VOLUME>
176.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$