70160973
  -OEChem-04252413043D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.9496   -2.6086    0.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -1.5850   -0.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    3.8749    0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    0.7310   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    0.3147   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -0.2187   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    0.1354   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    2.0904   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    2.5003    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.1910    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    1.5506    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    1.2496   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -1.1467   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    1.0816    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -1.3148    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -0.2006    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -2.6593    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -3.9856   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    1.0881   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -0.5678   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.8348   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -0.4779    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544    1.8589    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    2.2551   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -2.0283   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -1.8426   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    1.9489    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -2.3133    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -0.3316    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    4.1723    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    4.5641   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -4.8014    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -4.0712   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -4.0651    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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>
70160973

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.57
18 0.06
2 -0.55
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.4
31 0.4
4 -0.14
5 0.29
6 0.12
7 -0.14
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
6 4 6 8 9 10 11 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
042E924D00000001

> <PUBCHEM_MMFF94_ENERGY>
63.4437

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18131057269168445896
1100329 8 16681190951322124756
11265709 11 18122907800510465399
11357001 24 18410291445234049163
11370993 70 18195520398516534784
11578080 2 17536009393004203189
12173636 292 18339918195477624485
12251169 10 18409165485477323660
12382932 28 18411985788357341670
12500047 106 18338795590279975296
12553582 1 17978525443825319335
12633257 1 18271811207111342152
12788726 201 18189914173531528395
13004483 165 18267850864807150983
13140716 1 18265616657083908635
136203 1 18411136952490489635
14022347 108 17833312891921716751
14081887 123 18268700778958091162
14178342 30 18336252488799565842
14223421 5 18341612663587387828
15042514 8 18408611374629862203
15375462 189 17757843603138429687
16110190 28 17756692050194204522
16945 1 18410865364391669284
20361792 2 16153710907978595828
20442098 301 18335139804275010234
20510252 161 18272090440083806761
212916 134 17981585092780319664
21421861 104 17758979390449800035
21524375 3 17913481342445357437
21650355 55 18339076115731167089
21731228 192 18196094339412592337
22182313 1 16524425298117411717
23184049 29 18337675325090494486
23388829 49 17975980087322918790
23402539 116 18271795835797819045
23419403 2 17398916832670014997
23559900 14 18270699596703170228
23728640 28 18409164377038229475
257057 1 17978225285919692879
2748010 2 17903377921813263701
3091708 16 9058133572905420683
352729 6 18337685126485393381
392239 28 17762895868185379840
532947 4 17474945428847616423
58807428 26 18050576140377560313
6992083 37 18113622244266788068
7097593 13 18261948549508757296
7364860 26 17258220666532768229
81228 2 18409454708326915223
90316 7 18267595769798562779
9709674 26 18343300340805769582

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
6.26
4.12
0.98
6.03
1.83
0.12
-0.31
-2.34
-4.87
-0.29
0.24
-0.07
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.317

> <PUBCHEM_SHAPE_VOLUME>
196.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$