70650632
  -OEChem-05132416173D

 39 41  0     0  0  0  0  0  0999 V2000
   -3.0997   -2.5030    0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -0.3343   -0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553   -0.5204    0.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    2.6219   -0.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    1.7814    0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.2682    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    1.3732   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.5443    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -1.0330    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    1.1365   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -1.2407    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -0.1545   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    2.7582    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107   -0.7042    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    4.1458   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -1.4809    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -0.1099   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -1.6634    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -0.2922   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -1.0690   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -3.2445   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822   -0.2797    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -1.8991    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    1.9750   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -1.1731    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    4.7306   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    4.1389   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    4.6368    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -1.9493    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.4883   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   -2.2682    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    0.1679   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -1.2115   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -4.2260   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -3.3856   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -2.7364   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215   -0.4469    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068    0.7044    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898   -1.0611    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70650632

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
18
3
11
12
19
5
14
13
23
15
4
6
22
16
21
20
1
7
10
9
17
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 0.08
12 0.08
13 0.48
14 0.1
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.15
24 0.15
25 0.4
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.62
5 -0.62
7 0.31
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10

> <PUBCHEM_CONFORMER_ID>
04360B0800000002

> <PUBCHEM_MMFF94_ENERGY>
99.3659

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.772

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194964278558191427
10369192 42 17271133718222405792
10616163 171 18338517430965763330
11045515 52 18113336388597853212
11056379 131 18196096530410487212
11265709 11 18410295791709466568
11578080 2 17532906429493758068
12166972 35 17603594006494582524
12236239 1 17822013056398808578
12553582 1 18409719656148411331
12633257 1 18342746230016336575
12788726 201 18189896426932143234
13009979 54 18059585740792975825
13140716 1 18340207513671116899
13540713 5 17984709072251396263
138480 1 14880029624386481160
13862211 1 18411133624181303691
14347332 77 18121503458322352470
14790565 3 17762903169060862825
15042514 8 18193557770303295552
15475509 8 17985290515901665957
15537594 2 18334017189601944042
15927050 60 17763472011940288702
17492 89 18051971725808507551
17804303 29 18342736308430801809
1813 80 18271817799633219324
18222031 100 18272363183180546669
19141452 34 18202563999280685791
200 152 18040436560284153170
20600515 1 18130801043919632469
20871999 31 18261670368229059453
21029758 27 18333736801678863025
21267235 1 18336273370234324002
221490 88 18191592071124895803
22182313 1 18192124118810409805
22950370 63 18408890637181489651
2297311 6 18340776931744929174
23366157 5 17971750227288959253
23402539 116 18341043008736402021
23557571 272 18130514011766703516
23559900 14 18340759455053717729
23566358 27 18119815961128379781
23622692 118 18057594576717249839
238078 22 18411143524033266316
3004659 81 18040998406594756510
314173 41 18410860983640831310
3178227 256 18335999584309324873
335352 9 18410572882320744053
352729 6 17544459865654851729
463206 1 18334574663662200890
5104073 3 18200315553973473139
559249 180 18043805382149349650
67856867 119 18187364346897262988
7164475 11 18118403947938434118
7364860 26 18196090160320262097
8863177 126 17897460603894594371
9709674 26 18120652702172271067

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
10.96
3.52
0.92
4.7
2.72
-0.06
-7.88
-0.18
-1.25
-0.4
0.5
-0.35
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.446

> <PUBCHEM_SHAPE_VOLUME>
231.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$