60184026
  -OEChem-04172421363D

 72 76  0     1  0  0  0  0  0999 V2000
   -3.2900   -1.0143    2.4760 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    0.8214   -2.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -1.6034   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    6.1700    1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -1.5509   -0.9261 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5434   -1.7300   -0.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    2.1339   -0.4059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -0.4190   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -1.5242   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920    0.8508   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -0.1599   -1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.8891    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    0.8804   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -0.2530   -1.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9983   -1.3485   -1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.0412    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    2.1613   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    2.9382   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -2.0713    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857   -0.0958   -2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    2.7717    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -1.8241   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168    2.5625   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    4.2841    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -2.5351    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    4.1165    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    4.8607    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -2.2191    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -1.9714    1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -3.5302   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -2.2778    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201   -2.4028    1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180   -3.9617    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827   -2.6095    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729   -3.3980    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501    6.8790    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.3859   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -2.5257   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    0.0968   -2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    0.7068   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -0.0517    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.1726    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -0.2392   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -2.2235   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.0897   -2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -2.2510    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -2.9618    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -1.3317    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -2.9446    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561   -1.0457   -2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    0.2644   -3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336    2.2138    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    3.0809   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860    1.7156   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    3.2398    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    4.8206    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    4.5768    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -3.2018    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -1.4785    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235    0.9101   -3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -3.9829   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   -3.0296    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494   -1.3158    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -1.9636    2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -4.7374   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1838   -1.8543    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5763   -2.6429    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1205   -3.5841    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911   -3.7339    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    6.9497    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    6.4568    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    7.9019    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 20  1  0  0  0  0
  2 60  1  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  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
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 26  2  0  0  0  0
 21 52  1  0  0  0  0
 22 28  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 27  2  0  0  0  0
 24 56  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 28 31  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 35  1  0  0  0  0
 32 64  1  0  0  0  0
 33 35  2  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60184026

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
32
22
17
59
13
20
50
18
76
3
69
10
15
65
14
55
53
45
44
29
52
73
51
68
19
9
23
67
4
7
28
43
66
5
46
34
63
40
11
26
16
56
41
47
33
25
74
21
48
49
72
42
12
6
62
37
36
30
64
54
39
2
35
61
58
38
24
71
57
27
31
70
8
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.18
13 -0.33
14 0.45
15 0.3
16 0.3
18 -0.15
19 0.41
2 -0.68
20 0.28
21 -0.15
22 0.57
23 0.26
24 -0.15
25 -0.14
26 -0.15
27 0.08
28 0.06
29 0.19
3 -0.57
30 -0.15
32 -0.15
33 -0.15
35 -0.15
36 0.28
4 -0.36
5 -0.81
52 0.15
56 0.15
57 0.15
6 -0.66
60 0.4
61 0.15
64 0.15
65 0.15
69 0.15
7 0.05
8 0.18
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 34 hydrophobe
1 4 acceptor
1 5 cation
1 7 cation
5 7 10 13 17 18 rings
6 17 18 21 24 26 27 rings
6 25 29 30 32 33 35 rings
6 5 8 9 10 13 14 rings
6 6 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
039655DA00000001

> <PUBCHEM_MMFF94_ENERGY>
101.0758

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.068

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18051129199131958448
11136131 41 17835802276225050129
11297750 10 18188200022551628703
11399510 152 18196346180271061442
11488393 25 18194394726369604820
11578080 2 18114182007908448629
12293681 160 17904734723372855277
12293681 4 18267024959712130949
12788726 201 18192169108544505142
13140716 1 18411989030968297884
13540713 4 18043509811353477783
14068700 675 18113340821072829966
14444916 359 17618505819530758676
14790565 3 17116925163405965561
14844126 61 18335696088081057458
15684970 41 18266999817274916682
15775530 1 18191013694150237645
16114785 44 17910391684595603937
17980427 23 13614516380964522682
17980427 26 17551800643225903573
19304671 126 17615353374144534511
20101258 96 18341615893049262764
21033648 29 16916523458042333643
21304303 282 17831848058812482708
21639891 77 18334852797032126301
22956985 138 18046338901779047058
23559900 14 17750507550374101375
244849 19 17971738120604379543
283562 15 17764299553465698293
3418910 222 18408044005983437100
376196 1 16978138771102003764
4058900 60 17259363574373355897
469060 322 18269012928686760394
5171179 24 18265047106499255783
6086070 43 18340212977012059079
6376802 137 18260268542939274946
6697151 62 18339631365251942671
79837 15 17761224214830609250
9555976 147 18047175373163536138
9896288 288 18194964033481948378

> <PUBCHEM_SHAPE_MULTIPOLES>
701.04
11.96
8.31
2.03
14.85
17.54
-0.32
-22.61
6.1
-1.52
4.75
-0.43
-0.88
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1513.684

> <PUBCHEM_SHAPE_VOLUME>
388.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$