14345438
  -OEChem-05042416063D

 40 41  0     0  0  0  0  0  0999 V2000
   -2.5769   -1.0273    0.0408 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    0.0013   -0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -2.3049   -0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -0.9175    1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    1.0106    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    0.7566   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    1.9285    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    1.4294   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -0.3768    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -0.6419    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -1.2168    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    1.5760    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    2.8041   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    2.8159    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    2.2885    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    2.2760   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -1.4821   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -2.6153    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -2.8694    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -3.4349    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.4911    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    0.7266   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    2.6566   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    3.4933   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    3.4091   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    2.1860   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    2.2065    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    3.4233    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    3.5060    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    3.1369    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.6936    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571    1.6908    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    1.6694   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    2.6810   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    3.1237   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302   -1.1329   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -3.1676    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -3.5093    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -4.5150    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -0.0182   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 40  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14345438

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
12 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
23 0.15
3 -0.65
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.5
5 -0.14
6 -0.14
7 0.14
8 0.14
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 7 13 14 hydrophobe
3 8 15 16 hydrophobe
4 1 2 3 4 anion
6 10 11 17 18 19 20 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00DAE4DE00000001

> <PUBCHEM_MMFF94_ENERGY>
77.5305

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194681698793846814
1100329 8 17980483360522316200
11578080 2 17344031201393205417
11680986 33 18266734676021188232
13140716 1 18338799988094495216
14178342 30 18267856186592780506
14223421 5 18408324354306819385
14614273 12 18334568049459647933
14648413 74 18264206898641186200
14790565 3 17976844282310183201
15042514 8 17904479959129781482
15309172 13 18266745876995189945
16945 1 18194403513893823760
193761 8 18338797805981823214
19591789 44 17977394059313505926
20028762 73 17192364824529392671
20510252 161 18198904906050838552
20511035 2 18056746642407887814
20905425 154 18342459270102606062
21029758 11 17475782166118448308
21029758 27 17471031180674914404
21501502 16 18339928104014493097
2334 1 18410013234458896072
23366157 5 18041283162915697938
23402539 116 18054498386084744220
23419403 2 15602200204396430793
23558518 356 18261675882935068401
23559900 14 18267007388974471096
2748010 2 18409165480902651636
350125 39 18410301289415194536
352729 6 18120939662048727518
394222 165 17605822836507073264
43471831 8 18337669827543112946
589210 1 18338516335284229610
6992083 37 17621885283764452825
70251023 43 18341610365859765951
7364860 26 18341045208128831522
74978 22 18123468280593583573
7832392 63 17908985409255034146
81228 2 17404016419514027346

> <PUBCHEM_SHAPE_MULTIPOLES>
397.83
5.23
4.36
1.05
0.67
0.66
0.06
-1.2
-0.06
-1.51
-0.06
0.28
-0.7
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.926

> <PUBCHEM_SHAPE_VOLUME>
226.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$