70539366
  -OEChem-05042423423D

 20 20  0     0  0  0  0  0  0999 V2000
    1.4354    0.2139    0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    1.8227   -0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    0.7772    0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    0.6450   -1.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.3140    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -0.0286    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -1.5450   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    1.0255    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.7943    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -2.4542    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -0.4911   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.5542   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -2.5402   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    2.0253    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   -2.3695   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -2.4753    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -3.4185    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -0.6772   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    2.6387    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    1.0189   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70539366

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.14
11 -0.15
12 0.87
13 0.15
14 0.15
18 0.15
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0434586600000001

> <PUBCHEM_MMFF94_ENERGY>
34.5265

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266177227688985358
11206711 2 18341320197810375085
12138202 97 17989485246844457436
12423570 1 12318641897994715171
12716758 59 18341897441219875842
13024252 1 11891595962643662347
13380535 21 18340779130757654651
14325111 11 18411135835841275072
14614273 12 18334565841893514869
14897335 6 18339353063981172253
15775835 57 18408323267743715368
16945 1 18340480175116401595
19837323 101 18338244859081139443
20201158 50 17632303423031460348
20653085 51 18188507838130215972
21028194 46 18333733524154339272
21040471 1 18340761564072310707
21501502 16 18340478951219657155
22802520 49 18058469658659255558
23402539 116 18198328748877277062
23552423 10 18265046938600087123
23559900 14 18202846544405424928
241688 4 16252511588294839243
2748010 2 18339645516984150719
29004967 10 15913057559401389642
305870 269 18334292024722277346
3071541 158 17615409160361306639
5084963 1 17987520471094621043
528862 383 18118119178110163747
7364860 26 18126845993294225222

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.16
2
0.82
1.48
1
0.13
-2.05
0.4
-0.56
-0.04
0.3
-0.08
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.45

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$