2236
  -OEChem-05052407483D

 36 39  0     0  0  0  0  0  0999 V2000
    0.7492    3.3753   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.0524   -0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089   -1.2393    0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -2.1545    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -2.3651   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -3.3865   -1.0239 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7243   -3.3470    1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -2.8044    0.0714 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1549    0.9686    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.3186    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    1.0605    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    2.0454   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -0.1366    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -1.4655    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.4677   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.8765   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.3767    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    0.6331   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    2.2711    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -0.0970    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    3.9987   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    2.2982    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433    1.1129    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023   -1.7345   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159   -1.7991   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -2.2979    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    0.5292   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    3.2369    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    4.6480    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    4.6160   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    3.2501    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    1.1374    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1085   -2.7549   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -1.9793   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308   -1.1362   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -3.0045    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  4 36  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  2  0  0  0  0
 19 28  1  0  0  0  0
 20 23  2  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2236

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
12 0.08
14 0.13
15 0.09
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.56
22 -0.15
23 -0.15
24 0.63
25 0.28
26 0.15
27 0.15
28 0.15
3 -0.36
31 0.15
32 0.15
36 0.5
4 -0.65
5 -0.57
6 -0.52
7 -0.52
8 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
3 4 5 24 anion
5 1 2 12 16 21 rings
6 11 13 19 20 22 23 rings
6 9 10 11 13 14 17 rings
6 9 10 12 15 16 18 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>
000008BC00000001

> <PUBCHEM_MMFF94_ENERGY>
113.997

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.328

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16463021920092109594
10411042 1 18266178331606921746
10616163 171 18411985797205791079
10967382 1 18266461099199522233
1100329 8 18266180530761591641
11135609 187 17834949055929681557
11578080 2 17313928741413867260
116883 192 17475516071155809238
12403259 226 18334293128608071773
12403260 363 18338789113157894289
12553582 1 18049724014217320065
12788726 201 16678089220609770888
13140716 1 18266734697533188544
13583140 156 16735495637254789089
138480 1 18338237038109379464
14178342 30 18341320090041002217
14223421 5 18336271227467487009
14787075 74 17841716515195948537
14790565 3 18122642569474919876
15196674 1 18410857624802241489
15442244 35 18339081493030585497
16945 1 18194406812528966360
17492 89 18413108372819139423
19591789 44 17474111380932706035
19930381 70 18338233877182332649
20510252 161 17188420902263644608
20691752 17 17749107768686284497
20775438 99 14244155395687702718
21197605 99 17760943131292859963
221490 88 18409457985402727747
2255824 54 18410296899784473184
23184049 29 17327739500774942242
2334 1 18410294713767516800
23366157 5 18186523228200587172
23559900 14 18340761559756582137
2748010 2 18410290277129590556
314173 41 18194409896135877037
335352 9 18194403286582440757
34934 24 18049718521239180003
350125 39 18410295847480900225
352729 6 17832711553149475481
5104073 3 18410578370972697665
5939293 188 18338797806298360322
6443956 14 18265339404139463684
7364860 26 18411422795264674605
7832392 63 18195808462342290497
9709674 26 18409736187662000507
9981440 41 17977097191195262128

> <PUBCHEM_SHAPE_MULTIPOLES>
468.42
6.9
4.7
0.8
5.72
0.72
0
-0.18
0.51
-3.15
0.15
-0.07
-0.49
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1069.18

> <PUBCHEM_SHAPE_VOLUME>
242.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$