60131999
  -OEChem-04262407333D

 29 30  0     0  0  0  0  0  0999 V2000
    3.2917    0.7492    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -2.7425   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -0.5729   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.2208    0.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    0.1629   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -0.3422    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    1.1157   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310    0.5478    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -1.9532   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -1.7644    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -2.5293   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -0.4598    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    1.4963   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    2.0285   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.2512    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    2.2073   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    1.5847    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.2852   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    1.6783   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -2.1502    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -3.6008   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -1.4842    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    2.0064   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170    2.8727    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    1.4888   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    2.4259   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   -0.2308    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    3.2448   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    2.1386    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60131999

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.14
11 -0.14
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.11
4 -0.51
5 0.12
6 0.44
7 0.06
8 0.51
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 4 acceptor
6 3 4 6 9 10 11 rings
6 5 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03958A9F00000001

> <PUBCHEM_MMFF94_ENERGY>
48.5055

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409732854493462141
10608611 8 18120090585632318141
10980938 120 18340484474077874163
11132069 177 18260829255182845213
11543360 7 14907886219606074369
11615756 256 18268151946483569937
12173636 292 18267019647233224916
12390115 104 18269857426235443496
13140716 1 18049724323781987353
13380535 21 18342179985543606126
14026960 21 18335144167708536253
14123255 52 18410294739616532948
14415576 193 18337955567190142453
14648413 74 17905044755539169323
15219456 202 18265333907055772993
15342168 16 18408887308940752469
16945 1 18339354279172242847
17134986 127 18410297991096362006
1741750 31 18342455967367460408
17834072 32 18337956791599193844
1798214 55 18412823586195517240
18186145 218 18060143093871227505
204376 136 18411139151318553193
20645477 56 18268997647377457432
20671657 1 18336831875345064830
21501502 16 18412254051946701742
21524375 3 18413385423641613114
22620623 9 17488180602456289991
23227448 37 18196374942601054636
23559900 14 18046905983306494843
2748010 2 18265336110126180071
44154327 71 18408044004791239356
449060 62 18339929225090576217
458136 41 18270978850860197219
474 4 18336547101622441697
4921388 177 15841260549735621157
495365 180 17981584002080119981
5104073 3 18189905219105004673
58051976 378 18412544288592990165
6333272 397 18408044013233272821
633830 44 18057891251414065133
7097593 13 17823956992856698506
7364860 26 18126563410142105662
7808743 9 18265616661965016412
81228 2 17765982179569807362
81539 233 18335137553242668070
9999458 23 18187931604027980286

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
8.07
2.79
0.84
1.13
1.16
-0.13
-6.49
-0.23
0.42
0.61
0.47
-0.15
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.357

> <PUBCHEM_SHAPE_VOLUME>
181.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$