5037609
  -OEChem-04192418123D

 60 63  0     0  0  0  0  0  0999 V2000
   -3.0781   -0.0485    0.4140 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897    2.2042   -0.1183 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9166    0.9701   -1.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -2.8920   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -2.4825    0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -1.3967    1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.5574    0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369    1.7471    0.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639   -0.4211   -0.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -0.3660    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   -1.8208    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    0.5014    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -1.6918    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188   -0.1892   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -2.7308    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -2.6656    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -2.5293   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -2.7403    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.5425    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    2.6311    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -2.4677   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -2.6789    1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    3.1979   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837    2.9412    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3416    1.1818   -3.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -1.7256   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    4.0748   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    3.8181    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.1663    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    0.2492   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    4.3848    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3741    0.9575   -1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4311    0.2019    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880    1.6183   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    0.8627    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2235    1.5709   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2989    0.5181    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5271   -1.2386    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6088   -0.0754   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2526   -1.0658   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -3.7382    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -2.4759   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -2.8472    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -2.3884   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -2.7374    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114    2.9647   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    2.5068    2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -2.3781   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.8674   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8500    2.0822   -3.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4247    1.3323   -3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0542    0.3359   -3.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    4.5164   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    4.0599    3.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    5.0675    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657   -0.3369   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894    1.0023   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454   -0.3246    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0389    2.1696   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412    0.8268    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  2  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 29  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 56  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  2  3  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 28  2  0  0  0  0
 24 47  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 29  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 31  2  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  1  0  0  0  0
 32 57  1  0  0  0  0
 33 35  2  0  0  0  0
 33 58  1  0  0  0  0
 34 36  2  0  0  0  0
 34 59  1  0  0  0  0
 35 36  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5037609

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
31
52
74
21
61
6
70
108
45
94
44
24
63
104
42
49
76
73
58
59
43
48
77
103
56
16
32
27
65
12
30
51
93
2
54
60
72
14
82
89
100
20
55
64
98
53
46
69
96
9
22
11
86
83
40
85
81
109
79
3
50
36
28
38
17
101
35
87
39
111
91
15
90
8
99
47
97
26
107
68
105
33
106
7
102
92
34
75
66
62
13
19
110
4
71
23
88
67
5
80
37
10
41
57
95
18
84
78
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.24
10 0.3
11 0.62
12 0.65
13 0.12
14 0.28
15 -0.18
16 0.03
17 -0.15
18 -0.15
19 0.08
2 -0.19
20 0.18
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
26 0.34
27 -0.15
28 -0.15
29 0.57
3 -0.56
30 0.12
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.19
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.36
53 0.15
54 0.15
55 0.15
56 0.37
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
7 -0.42
8 -0.63
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
5 1 7 11 12 13 rings
6 16 17 18 19 21 22 rings
6 20 23 24 27 28 31 rings
6 30 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
004CDE2900000001

> <PUBCHEM_MMFF94_ENERGY>
105.8915

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.684

> <PUBCHEM_SHAPE_FINGERPRINT>
10454371 7 18343030973531666144
10462385 3 17980210678130923440
10842051 180 18339068316392389445
10883706 163 18187366541145789636
10951579 204 18267609956883053676
11408170 253 18341064007713136352
11477941 20 18130219471309886375
13165053 182 18045772396332242869
13347071 3 18341617074545298112
13383668 90 13398642645055349227
13726171 33 18199760141650388993
14512766 119 18336271158605813358
15289351 153 18411698752379664890
15347590 135 17896055354861811907
17899979 19 18260266344068934693
18603816 31 12613042746544903795
19246450 95 8141820421409965135
3418910 222 18263939871813458250
3525247 154 18131632254079960240
3918712 181 18334852792848208044
393628 179 18341607153424233920
397638 26 12251903711405970848
4197921 191 18335981978521219986
437795 83 18342460335465257916
44249763 50 17703216421787649746
44802255 64 17917435366753423374
4616759 239 17677056853133118418
48014 12 18407763620968642048
50677037 204 18335713689104663812
5776283 40 18341896329219317144
5911458 16 18187368753417332778
6036956 94 18049443643544051233
6057620 51 18409162229998440035
6201320 215 18272368651533744888
636775 72 18338801225767756216
6371009 1 18261119581823376812
6673363 416 18270125754760301198

> <PUBCHEM_SHAPE_MULTIPOLES>
699.02
28.31
5.36
1.77
64.67
3.59
-0.73
15.9
-11.85
-4.8
1.96
-2.03
0.97
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1495.853

> <PUBCHEM_SHAPE_VOLUME>
390.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$