16244870
  -OEChem-04252405063D

 33 35  0     0  0  0  0  0  0999 V2000
   -4.1307   -1.4047   -0.8545 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    3.6709   -0.7105 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    1.0600    0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    1.7456   -0.4253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    1.0040    0.5355 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.4378    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -0.3108    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.0319    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    2.1772   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -1.6973   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    0.3636    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -0.1620    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -2.4095   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749   -0.3485    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542   -1.0740   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    0.0795   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705    0.4891    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -1.7350    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888   -0.0393    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306   -1.8786   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.9172    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    2.2956   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -2.2475   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    1.4420    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -3.4888   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.1761    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -0.5658   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    1.3059    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424    0.3246    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -2.2895    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288   -1.7828   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767   -2.9379   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7294   -1.5507   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 30  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16244870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
2
13
18
7
5
22
15
8
6
17
11
12
20
9
21
16
4
14
19
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.15
11 -0.15
12 -0.05
13 -0.15
14 -0.15
15 -0.14
16 0.47
17 -0.15
18 -0.15
19 -0.15
2 -0.38
20 0.18
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
28 0.15
29 0.15
3 -0.11
30 0.15
4 -0.54
5 -0.51
6 0.08
7 0.03
8 -0.04
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00F7E08600000001

> <PUBCHEM_MMFF94_ENERGY>
67.6717

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 8430312424850219266
11265709 11 18409451366768901940
12166972 35 18272652389620922337
12236239 1 18273498979003314737
12516196 113 18410009940081654728
12596602 18 17489590060398949235
12623949 98 17774169998508168158
13533116 47 18272088356966438105
13583140 156 15697145224046426376
13668630 136 18261109699483728795
13685833 64 18408606976546505763
13862211 1 18335136471290919250
13911852 28 18338514136393356175
13955234 65 18053384580874963801
1420 369 18412829053720338646
14251764 18 17988646315837016059
14556957 393 17096955498171788204
15183329 4 12901539110063350034
15188451 53 17274813693277166983
15352361 1 18410012126183221418
17492 89 18120933898493520274
17539 30 18044089060117677572
17857418 61 18272368689824778103
17980427 23 13829833760607313817
1813 80 18340218422249862517
18222031 100 18335415772718616656
19784866 140 17822008670693815880
19784866 240 18411704296554144199
20028762 73 18273213092906281102
20612939 158 18114748247390138613
20645477 70 18260265291078870553
21267235 1 18411987957178877450
21478907 32 18263924345696606632
21641784 216 17749969764602360788
221357 26 18113892776125666901
22950370 63 18410295791561442164
23402539 116 18410854330715475161
23522609 53 18124066539537312936
23559900 14 18264765640138678289
2838139 119 7853570201522524842
2871803 45 18186802431598391506
3004659 81 18040435486531831590
3014063 24 18272646861876822807
314194 84 18410018753254377971
3411729 13 16199010903223570528
3421961 26 18411417353720627632
351380 3 18412260627483421179
46194498 28 17458623475127899101
465052 167 18273498966224187358
559249 180 18343582928806614103
5718773 13 18190456066025883794
59682541 35 18272359911375816954
7164475 11 18188779340562676588
77188 2 18410011044021177572
7970288 3 18410290298489006091
8863177 126 17678474158555826027
9971528 1 18337387244423005689
999808 66 18114755914566502707

> <PUBCHEM_SHAPE_MULTIPOLES>
404.35
16.1
2.86
0.81
8.99
2.18
0.01
-13.28
-0.23
-1.28
0.86
0.61
0.06
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
851.873

> <PUBCHEM_SHAPE_VOLUME>
229.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$