71231912
  -OEChem-04262401383D

 37 40  0     1  0  0  0  0  0999 V2000
   -3.9727   -1.6211   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.0617   -1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    2.3137   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.1289   -0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -3.1755    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -2.2550    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -1.9255    0.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -0.7341   -0.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2992   -0.7165   -0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9022    0.6776   -0.3353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2106    1.7209    0.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0608    0.4879    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    1.5694    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    0.3857    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -0.8950    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    1.6540    2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -2.1020    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    1.5143   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -1.0504    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    1.3310   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.0854   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    1.5446   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -0.8230   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -1.0630    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9825    0.6516   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    2.7205    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    2.4137    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -2.7476    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    2.4470    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056    1.7873    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809    0.6967    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.5142   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171   -1.6052   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    1.9268   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    1.7110   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    1.8989    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -2.9754    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  1  0  0  0  0
  2 34  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71231912

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 0.28
11 0.14
12 -0.17
13 -0.29
14 0.03
15 0.09
17 0.54
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.08
22 0.56
27 0.15
28 0.37
3 -0.36
32 0.15
33 0.4
34 0.4
37 0.45
4 -0.36
5 -0.57
6 -0.53
7 -0.73
8 0.44
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 3 4 20 21 22 rings
6 14 15 18 19 20 21 rings
6 7 8 12 14 15 17 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
31

> <PUBCHEM_CONFORMER_ID>
043EE9A800000001

> <PUBCHEM_MMFF94_ENERGY>
59.7801

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.186

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17256244843959099347
10498660 4 18335414664664721965
10616163 171 18343303703459304663
10967382 1 18409449159376829152
11370993 70 18336540616290273092
11578080 2 12108639644130248647
12236239 1 18059857229760089873
12390115 104 18196114311417070840
12553582 1 17832706768661825154
12644460 14 18114182987034098954
12788726 201 17632573817678557505
13140716 1 18337117769410489738
13224815 77 18408327683091207225
13583140 156 16298660693783217408
138480 1 17904762185488885586
14787075 74 18267018556364616655
15196674 1 18410292510254004758
15309172 13 18334300863601442297
15420108 30 16617319711305965048
15442244 35 18267867181571966250
15536298 74 18342739581359320590
16945 1 18192993712432765627
17349148 13 18335689585610658696
17492 89 18341612598894788791
18186145 218 18411143493704660404
200 152 18272928366538229861
204376 136 18334864925967217472
20510252 161 18123192565178566691
20645477 70 18188483562821987139
20691752 17 18041285383055152406
20739085 24 18044396945159163368
21267235 1 18411991277162249566
21501502 16 18341895173208131195
21524375 3 18412544331679598590
2334 1 18410294747857989530
23402539 116 18343015631534023228
23559900 14 18343584066999295320
25 1 18408603643319314662
25147074 1 18129373822709167843
2748010 2 18335432291242055482
3091708 16 9120069028359541234
335352 9 18122344579725704214
350125 39 18264215888181978881
352729 6 18048040962811150362
4280585 95 17554339016591782398
474 4 18408325466698184913
5104073 3 18410856568657019002
6034566 193 17752790170514503956
633830 44 18200042745691996165
7364860 26 18268149756134443494
84936 182 18272647952724572224
90525 40 17988921146114204903
9709674 26 18341620347173416150
9981440 41 18192704764582420738

> <PUBCHEM_SHAPE_MULTIPOLES>
412.55
8.49
2.73
1
1.82
1.25
-0.1
-3.6
0.88
0.61
-0.45
-1.3
-0.3
-1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.348

> <PUBCHEM_SHAPE_VOLUME>
216

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$