3032306
  -OEChem-04242412183D

 34 35  0     1  0  0  0  0  0999 V2000
    4.4937    1.3596   -0.1401 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.4652   -1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -1.1075    2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    1.2659   -0.9550 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -0.0191    0.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -0.3172   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.2232    0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3489    0.9917    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    1.3012    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -1.5612   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.1875   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    0.8970   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -0.5078    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430    1.5911    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    0.6376   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -2.8020   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.8320   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -3.6160   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -1.1038    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    1.8926    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808    0.8046    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302    2.1597    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.4471    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -1.6718   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -1.4786   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -0.8833   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    2.6094   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253    1.5464    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.6073   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    1.9813   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -0.2467    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -3.1095    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -4.5227   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -3.3990   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3032306

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.38
10 0.14
11 -0.29
12 0.57
13 0.57
14 0.14
15 -0.29
16 -0.29
17 0.5
18 -0.3
2 -0.57
26 0.15
29 0.15
3 -0.57
30 0.37
31 0.37
32 0.15
33 0.15
34 0.15
4 -0.49
5 -0.49
6 0.12
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
002E44F200000001

> <PUBCHEM_MMFF94_ENERGY>
44.0763

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17917998256512932812
10948715 1 18410575076131316024
12119455 92 18334853901102686156
121448 382 17988639726813787051
12326174 3 17970075443588618355
12423570 1 17976286807991099806
12491281 212 18341056301960928320
12788726 201 17905323280058542234
14617773 55 17756431821776082446
14713566 1 18267580397899529196
14817 1 7852759848641733730
15309172 13 18408040697639904676
15775835 57 18334009510342557388
15906896 17 18117571836031174354
16945 1 18196650911334239182
19765921 60 17631470985122995321
20510252 161 18128254699585790355
20645476 183 18341606053168489214
21524375 3 18261119607276695024
22112679 90 17754420707893348930
2255824 54 17912368628314765367
23402539 116 18058727034774857109
23419403 2 12631728847415714076
23557571 272 17769078391924146960
2748010 2 18193585352725857719
298252 57 18410294735242184642
305870 269 18269563757846261061
430814 3 18410853252736628386
57177213 63 18129943351982936945
576247 118 17254852866543344947
6992083 37 18261394519806998468
7364860 26 18053671274056986327
81228 2 17906459075084523770

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
5.37
2.75
1.52
2.88
3.44
-0.36
-4.44
0.06
-0.96
0.34
-0.18
-0.24
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.197

> <PUBCHEM_SHAPE_VOLUME>
201.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$