150789
  -OEChem-05251323393D

 27 29  0     0  0  0  0  0  0999 V2000
    2.8717    2.0227   -1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    2.1841    1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -0.1115    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -1.4562    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    0.6367    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -0.7079   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797    0.9173    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.7368   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    0.1680    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -2.4844   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135    1.6648    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640   -0.9879   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -0.8650    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -2.1896    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    1.3696    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.0450   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.5312    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    1.9606    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -2.7748   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -3.5275   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    2.7080    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   -2.0165   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -0.6496    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -2.9946    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    2.1744    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -0.1857   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    2.9384   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  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  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
150789

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
7 -0.15
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
00024D0500000001

> <PUBCHEM_MMFF94_ENERGY>
59.7498

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.555

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409445847925505845
10616163 171 18339364166408855191
10967382 1 18410574006642118385
10980938 120 18410575101890440457
11132069 177 18335132129031380073
11471102 20 18338794503199711831
12403259 226 18191581956598148541
13140716 1 18410291384951448555
13380535 76 18336262443821718210
13897977 150 18410852148987970949
14250199 8 18339641140349127215
14415576 193 18409169904555332325
14790565 3 14236596502639681174
15196674 1 18410855452229265195
15219456 202 18409166597720658139
15375462 6 18409450284510639229
15442244 35 18195528077991854515
15536298 74 18342175548657389758
16945 1 18266740181868847531
17802600 8 18336823087504107135
18186145 218 18410294670786091589
19591789 44 16749891719227744283
200 152 18058998494330840983
20510252 161 17837780288921264872
20559304 39 18339923714826805594
20645477 70 18341891857941947295
20671657 1 18413390917009889916
21267235 1 18339369569678095543
21501502 16 18411698781536762695
21524375 3 18410572933185332386
22094290 62 18339640049126747026
221490 88 18409176488761835243
2255824 54 18260270715976227082
22854114 111 18409731746359679345
2334 1 18410575123323065827
23366157 5 18113338587773803218
23463225 33 18337671914823281199
23559900 14 18341043004473284490
2748010 2 18409173237407937815
3071541 158 18192151499468696590
335352 9 18050567344242106255
350125 39 18338240353771501401
474 4 18113621226217003396
5104073 3 18410014313007111931
57096353 35 18342171228410784031
7364860 26 18342174436667087434
7832392 63 17980762632143750627
81228 2 17045141356147092658
84936 182 18273212014837230784
9709674 26 18411141307756808287
9981440 41 18120648304320737992

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.79
2.59
0.72
3.95
0.01
-0.02
-1.6
-0.01
-1.93
0.01
-0.29
-0.24
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.416

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$