2743590
  -OEChem-09192603583D

 27 27  0     0  0  0  0  0  0999 V2000
   -5.5406   -0.0510   -0.5528 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914    1.1799    1.1756 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971    1.9347   -0.8253 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -2.5807    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    0.4024   -0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -1.8756    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -0.4325    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    0.2513   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -0.8025    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.0476   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.0234    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.5746   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.4964    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114    0.8148   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -1.3518    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.7465    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703    0.2332   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.5314   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    2.5954   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011   -1.6638   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    2.0337    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.5871   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    1.1210    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.5568   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766   -0.2819    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -0.3835   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    3.5393   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  3  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2743590

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 1.16
15 0.54
16 0.78
17 0.48
18 -0.2
19 -0.18
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
27 0.18
3 -0.34
4 -0.57
5 -0.43
6 -0.57
7 -0.49
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 19 hydrophobe
1 4 acceptor
1 6 acceptor
1 7 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0029DD2600000001

> <PUBCHEM_MMFF94_ENERGY>
36.0076

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17968100845095680121
10014705 185 18410292527576188242
12236239 1 18342175557284306206
12555020 224 10159690266756136361
12596602 18 17385439947166580144
12633257 1 15068630409013968150
12760667 363 8790889570650409625
12839892 36 13479140098574062881
13288520 33 9583524221817019235
13533116 47 16950835900498826922
13955234 65 18042686100987986602
14123256 34 9439411259030452140
14528608 73 18272930553146010364
15048467 5 18411136943800548964
15188451 53 14562823204601906401
15196674 1 18411699876590081230
15342168 16 18187651340416170110
15778101 99 18410861001216378262
17870717 6 14261631737968505893
19427546 20 18269268131417008543
19784866 140 11671789247571619276
20281389 69 18259982665314824604
20621476 21 13470107671045480653
20645477 56 18334574646270444879
21150785 3 18202275935971349341
23272321 79 18410293631293093049
23402539 116 18271801354625228326
23402655 69 18202282515803432014
23559900 14 17988357066875086702
245318 6 17389398309692307996
270888 7 18409729590961687308
2767999 5 18411695504761740936
2838139 119 18409724067559859380
2916195 48 18186237329228005704
293599 30 18410857681143186038
300161 21 18408317796276854294
3472631 163 18341898532495101300
34797466 226 17917720127505773572
351380 3 10087649187009658924
3545911 37 18411703184057511214
42 15 8358252661690380435
465052 167 8718828708817661408
474 4 18187368739899551514
5104073 3 18259988154045867234
543368 44 18341893021656583525
59682541 35 18188502375659615083
59682541 52 17417266364137607308
633830 44 18410569561837063078
7970288 3 9511456715111337804

> <PUBCHEM_SHAPE_MULTIPOLES>
346.6
14.73
2.26
0.73
12.68
0.07
-0.03
-11.52
1.32
1.61
0.08
-0.5
-0.13
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.643

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$