5329102
  -OEChem-06282409033D

 56 58  0     0  0  0  0  0  0999 V2000
    7.3421   -1.9332    2.0237 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    1.7851   -0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    1.2214   -1.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561   -0.7407   -0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750    1.7829    0.9513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.4445   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453    0.6024   -1.8711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025   -0.4874    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    0.9254    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -0.0763    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    0.4914    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.7178   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    2.0648    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8331   -0.4842    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9840   -2.1164   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    0.8201   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.0935    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    0.0047    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.3695    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -1.4640   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -0.0357   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    3.4047    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    0.7243   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7189    0.9391    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3720   -2.3738   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108   -1.0109    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499   -0.3230   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.3116    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -0.9709   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    0.5541    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -1.1165    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -1.7599   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.0902   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    2.4355    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8534   -0.5770    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7276   -1.1895    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -2.3050   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7537   -2.8521    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -0.4713    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -1.1951    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -2.1027    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -1.8985   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -1.5137   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    4.0203    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    3.9310   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    3.3290    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6012    1.1790    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6768    1.6690    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511    1.0794    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1279   -2.4792   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6838   -1.5838   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3727   -3.3160   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    0.9284   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -1.2785    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -0.0603   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3801   -1.2163   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 53  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 25  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 27  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5329102

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
23
14
32
15
35
36
13
20
17
38
34
29
37
11
41
39
8
5
33
10
1
16
30
9
2
4
40
22
7
6
28
12
24
18
26
27
31
19
25
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
10 -0.18
11 -0.2
12 0.3
13 -0.33
14 0.27
15 0.27
16 0.72
17 -0.01
18 -0.11
19 0.03
2 -0.57
20 0.18
21 0.12
22 0.18
23 0.62
26 -0.15
27 -0.15
28 0.19
29 -0.15
3 -0.57
34 0.27
39 0.15
4 -0.81
40 0.37
5 0.03
53 0.37
54 0.15
55 0.15
56 0.15
6 -0.73
7 -0.55
8 0.27
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
1 6 donor
1 7 donor
5 5 9 10 11 13 rings
5 7 17 19 21 23 rings
6 19 21 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
005150CE00000003

> <PUBCHEM_MMFF94_ENERGY>
67.3697

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14620793807845153434
10299344 5 18261115179835209019
11297750 10 11525465161715668841
11386260 185 14851614284656013006
11963148 33 18341888602236366335
12035758 1 17060611214082227294
12166972 35 18113620092836696276
12236239 1 18114744837734452192
13673619 4 18410571808310401037
13862211 1 18413387657293372491
14068700 675 18410576192833960316
14294032 229 18125175843917468385
150020 25 15140680302529163619
15003188 100 15140968378474749068
15131766 46 13900469712233545466
15183329 4 17095518500487427307
15301273 46 17060341799120482763
21150785 3 17676491653206981766
21267235 1 18413390938242120320
21315759 40 18407762547347721615
21521239 73 17312819373236748218
21792934 111 18202557376378000761
21792961 116 18261384500117730157
221357 26 16370440056013813412
22224240 67 15267340716947589901
22956985 138 17907581325267054822
23035841 295 18409167718939425827
23522609 53 18193305020933686381
23559900 14 17096093600634505193
23569917 315 18188772730930359418
23576562 1 15648179780508506935
249057 3 16805608104669976795
3004659 81 18187080680526914610
3383291 50 17774722060841176903
4098825 35 17168137889427992853
4169191 19 11312062041556035723
4340502 62 14405189481927764900
439807 62 18187082858328690691
5219985 9 18410293618862372049
5283156 175 18186522085564862409
57527293 21 16987696010207978022
59682541 52 15647323122708980634

> <PUBCHEM_SHAPE_MULTIPOLES>
557.87
24.61
2.27
1.46
21.1
1.12
0.03
-17.06
-3.59
2.97
-0.23
-1.76
-0.08
-2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1194.901

> <PUBCHEM_SHAPE_VOLUME>
314.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
