60193454
  -OEChem-04262422083D

 49 52  0     1  0  0  0  0  0999 V2000
   -3.9399   -1.8485    0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -2.8506    1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.3551    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -0.7721   -0.4621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    2.6219   -1.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -1.4302    0.1118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1545   -0.2680   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4042   -0.1498   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    0.1445   -1.2822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3081    0.8090   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8796   -0.4159   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -1.0053   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    0.7683    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -1.5256    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    1.5187   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.0709    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    1.4089    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    2.0140    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    0.4178   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    2.3523    2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784    2.6548    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -0.7707   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    0.9929   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122   -1.3842   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    0.3793   -2.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -0.8093   -2.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -2.5681    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -2.3864   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -0.6883   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    0.1474   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -0.1919   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003    1.7667   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2793    0.8380    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597   -1.1958   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573   -0.2787   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -0.8438    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -1.3667    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    1.2111    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -2.8912    2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    2.2623    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    2.8518    3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    3.3893    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.9185   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487   -2.3069   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    0.8267   -3.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.2861   -2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -2.8911    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -2.4146    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -3.3677    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193454

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.2
11 -0.2
12 0.63
13 -0.11
14 0.28
15 0.38
17 -0.15
18 -0.15
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.36
30 0.1
32 0.1
33 0.1
34 0.1
35 0.1
38 0.15
39 0.4
4 -0.51
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.56
6 0.22
7 0.11
8 -0.1
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
4 4 6 7 9 rings
6 13 16 17 18 20 21 rings
6 19 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03967AAE00000001

> <PUBCHEM_MMFF94_ENERGY>
98.9129

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18121229932670593769
12166972 35 18115862998020907618
12363563 72 17846504703629674844
12422481 6 15481573944124377539
12553582 1 17630916917610529758
12623949 98 17413037848059295959
12714826 92 18341333314165944820
12788726 201 18270972228167943314
13583140 156 17485925543347690071
13782708 43 18130786832886044591
14022347 108 18040987492803392945
14856354 85 16961485984484363024
15420108 30 16267951411798382816
15664445 248 18189615132244793508
15848702 151 17418088849900024125
16752209 62 18270972241016142414
1813 80 16845301526947448604
18222031 100 17060627697865944972
20369508 70 18201993352513371718
20645477 70 17774719882500622141
20832881 197 18342453703935682259
21279426 13 18131064893136816677
22079108 93 13840275818156334773
23175994 123 17846783996615565877
23559900 14 18260264196083691412
238 59 17095821974772041666
463206 1 18201714033542673086
57527295 17 18341889744654623939
59755656 520 13695874765794975632
7970288 3 17560809792538845734
9658208 31 18261668290187730803
9841814 1 18059850684234816080
9981440 41 16449567715850996132

> <PUBCHEM_SHAPE_MULTIPOLES>
528.08
9.69
2.78
2.35
7.53
1.85
-0.09
-5.05
4.22
-1.13
-1.83
-1.63
-0.39
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1148.775

> <PUBCHEM_SHAPE_VOLUME>
286.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$