54687269
  -OEChem-04252411193D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.5759    0.5460    0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.4859    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -2.5283   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    1.9596    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    0.3350   -0.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9003    0.1552   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    0.1071    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    1.5288   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.8184   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.5287    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -1.0093    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    1.0025    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -1.2437    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -1.7041   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -1.1993   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.2816   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    1.1359    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -0.5679   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    1.0652    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167   -0.0034   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339    2.4625   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    1.6290   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    1.4278   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778   -1.9450    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104   -1.1298    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -0.8455    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    2.0570    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -1.9635    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -2.7654   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -0.5542   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -2.6437   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687269

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.05
16 -0.14
17 0.71
2 -0.23
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
4 -0.57
5 0.28
7 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0342762500000001

> <PUBCHEM_MMFF94_ENERGY>
53.4258

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335135380094808861
10646746 165 17894905179292798389
10967382 1 18413390938664100498
11471102 20 18413670210333131236
12032990 46 18410299068985635315
12236239 1 17346884446915307657
12403259 415 18260831466827154893
12670546 56 16443331057868856793
13380535 76 18412261770350624570
13583140 156 16806423933971336165
13760787 5 18060135419128594999
14897335 6 18341890827038746738
15196674 1 18411702067381682641
15219456 202 18335136475569724293
15536298 74 18272652333443260614
15961568 22 17168432669923847780
16945 1 18341902848868583594
18186145 218 18262520282243043797
19026448 4 18186801348997360583
200 152 17846213323967807984
20645477 56 18335978791317836776
20645477 70 18272092664929542086
21267235 1 18343030960509770134
221490 88 18338520724751654479
23402539 116 17275384291881565857
23402655 69 18273492356095386781
23557571 272 17821729408258427789
23559900 14 18265890259713185122
25 1 18413101779721936852
2748010 2 18339935912571122278
3268164 11 16950274110228753663
33824 294 18410856560098985506
3545911 37 18411422842862365976
42630746 31 18343301470165734346
449060 62 18273498991877608480
5104073 3 18336548222798648465
5281201 14 18261676978215214413
633830 44 18059582330282974357
69090 78 18412542137062352887
7364860 26 18272090466402022030
77779 3 18411983533879312905

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
9.37
1.97
0.87
5.73
0.34
-0.14
-1.18
0.21
-1.52
-0.23
0.75
-0.14
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.122

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$