68279658
  -OEChem-05112414333D

 27 28  0     0  0  0  0  0  0999 V2000
   -4.6565    1.6253   -0.3789 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -3.0667    0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    0.0917   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -0.8201    0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    1.4727    0.3495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.0663    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -0.8840   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -2.2683   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -2.1482    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -0.2976    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    1.2701    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.3862   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    1.7825    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    0.9613   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    0.4295   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    2.3043   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -2.9923    0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949   -2.5539   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.3500    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -1.1254    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.9127    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -1.0304   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    2.8307    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    1.6502    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    1.9850   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    3.3402   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    2.2162   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  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 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68279658

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.36
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.57
16 0.3
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.37
3 -0.57
4 -0.48
5 -0.73
6 0.12
7 -0.14
8 0.2
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 6 7 8 9 rings
6 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0411DD6A00000001

> <PUBCHEM_MMFF94_ENERGY>
35.4691

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411419518421074613
11640471 11 17750233793426968068
12173636 292 18266734864862696860
14123255 52 18408885135344370093
14142880 1 17896875663022496532
14250199 8 18124875664430977455
14614273 12 18334002900371707581
14790565 3 18268157637826790697
15775835 57 18259702324193766172
16945 1 18341884208573433971
17134986 127 18410013200067327540
1741750 31 18338515347795283584
18186145 218 18271818903561003540
20510252 161 18197223752513064402
20645476 183 18260828258191087942
20645477 56 18196098956972115752
20671657 1 18266181625740881574
20871999 31 18128813230218071173
21499 59 18409162212448415637
21524375 3 18334856100036017824
2255824 54 18122905326614642619
22802520 49 18058189309175180838
23402539 116 18271796969542837668
23552423 10 18123183503219772915
23557571 272 18055646263418264220
23559900 14 18202004348494812660
2748010 2 17620454141033329059
3071541 12 18267588996419105818
3071541 37 18338796698265304769
394222 165 18261103024655678011
4028521 119 18341899635895760996
44154327 71 18410290277071737185
474 4 18334856078297625601
526903 126 18342177816426755793
53812653 8 18338231673500067619
58051976 378 18270112405780295261
7364860 26 18197213646618696330
9981440 41 18192989538241486858

> <PUBCHEM_SHAPE_MULTIPOLES>
309.44
6.7
2.84
0.85
0.1
1.31
-0.04
-6.24
-1.39
-0.95
-0.15
-0.29
-0.08
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.745

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$