71535506
  -OEChem-05092403303D

 41 42  0     0  0  0  0  0  0999 V2000
   -2.8372    0.9813    1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -0.7918   -2.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    2.4631   -0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -2.1817    0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.4229    0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089   -0.0985   -0.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950    0.0426    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -0.6864   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    0.3054    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    0.4781    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421   -0.2731   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    0.1826   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -0.4184   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -0.7168   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.4487   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.8944   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    1.1769   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -1.1664    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    0.1465    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    3.4562   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -3.4941    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    0.7261    1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795   -0.5297    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317    0.9963    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -1.7549   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770   -0.5757   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923   -0.5525    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253    1.2043    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    1.2212   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -1.7530   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -2.4505   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    1.6698   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409    4.4184   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    3.5374   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    3.2987   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -4.1746    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -3.8219   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -3.5756    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973    0.9226    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -0.1208    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    1.6189    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71535506

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
19
15
17
18
20
8
23
13
2
11
21
5
22
9
14
12
6
3
16
7
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.57
11 0.62
12 -0.14
13 0.03
14 -0.18
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.57
20 0.28
21 0.28
22 0.28
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.36
5 -0.36
6 -0.42
8 0.3
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 6 7 8 9 10 rings
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
04438B9200000004

> <PUBCHEM_MMFF94_ENERGY>
87.9707

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18413392046570451532
10366900 7 17749682834494579825
11370993 144 18114469976917505291
11545043 162 16370993105529845653
11552529 35 18196377133414469243
11595378 159 17774718675678089817
12107183 9 17836655128123083985
12236239 1 17988924478776613703
12596602 18 18060416932549502147
12633257 1 18114459058583215874
13140716 1 18192988451446098092
13533116 47 18334021579638307971
14252887 29 18187078426080755178
14341114 176 18341055137956225723
14386348 63 17022624173847953595
14739800 52 17203032071908903522
14849402 71 18198900512795563384
14863182 85 18335139778980311222
15081414 286 18410851054293719140
15183329 4 11098121298348875923
15475509 8 18200612362521825340
15475509 84 17771903840549915776
15842332 3 18059283374779099367
16752209 62 14129057032654380321
1813 80 18197227940549588798
18785283 64 17968661656635793324
19377110 9 18059288872569534399
20511986 3 18130777937538606801
20715895 44 17625835864237124169
20739085 24 18341336578847537374
21033648 29 17531512270187410693
21065198 48 18202003192505155371
21065201 7 15791720876635643983
23557571 272 16588013602929881573
23559900 14 14996285868195196797
2838139 119 15480676888797324616
312425 54 18041012717699866971
341906 21 15984818208048779971
3421961 26 18264485092690884634
3472631 163 16415477181458157153
38570 142 18123493806064895964
465052 167 17312812772214788650
474 4 18339081613273761052
5104073 3 18192139417646760424
5758199 1 18271238426652967776
602551 16 15502377845818432401
633830 44 18198913693558902556
7495541 125 16950563311429766372
960060 61 8070024463050223011

> <PUBCHEM_SHAPE_MULTIPOLES>
418.42
12.92
2.61
1.5
11.45
0.08
-0.21
-0.62
-5.37
-5.04
0.19
1.43
0.16
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
878.376

> <PUBCHEM_SHAPE_VOLUME>
237.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$