4529974
  -OEChem-04242420303D

 63 66  0     1  0  0  0  0  0999 V2000
    3.6053   -0.6779   -2.1698 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    1.8507    1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651    1.3474    0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -0.3621    0.0645 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5189    1.3579   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    1.4680    0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7384    0.1370   -1.1131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4560   -1.6356    0.6976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2020    0.2936   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9069   -1.4264    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787   -0.9511   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    0.7564    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472   -0.7876   -2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696   -2.1140    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    1.8400    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    1.3948    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    0.8938   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    1.3766    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -0.0629   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    0.9026   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -0.0566   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -0.5315   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526    2.8847    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    0.7880    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.6898    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -1.4444   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    3.7774   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -1.3242    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -2.8339   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326   -2.7084    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -3.4626    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -0.6333   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652    1.1050   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -2.3982   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8131    0.5496   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960    1.1407   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9612   -0.7001    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144   -2.3664    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8784   -1.7555   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7893   -0.7367    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252    1.1419    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    0.3436    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673   -0.3815   -3.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -0.8759   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384   -1.7943   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -2.1303    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -1.4967    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   -3.1348    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    2.6288    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    2.3490   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.0351   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    2.0785    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -0.4896   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -1.2749   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    3.0395    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    3.2269    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    4.8256   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    3.6827   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    3.5206   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -0.7498    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -3.4438   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -3.1967    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -4.5407    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 51  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  2  0  0  0  0
 19 53  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  2  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4529974

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.2
12 0.5
15 0.3
16 0.54
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 0.12
21 0.1
22 -0.15
23 0.3
24 0.54
25 0.09
26 0.1
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.45
4 -0.96
5 -0.73
51 0.37
52 0.15
53 0.15
54 0.15
6 -0.48
60 0.15
61 0.15
62 0.15
63 0.15
7 0.5
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
6 17 18 19 20 21 22 rings
6 25 26 28 29 30 31 rings
6 4 7 8 9 10 11 rings
7 1 6 20 21 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00451F3600000002

> <PUBCHEM_MMFF94_ENERGY>
105.6038

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 99 18408602540056753102
117089 54 18124320402754989306
11719270 70 17775283833561309951
11724838 91 17988637511037962940
11796584 16 17894909663497079611
1200032 147 12103262942719389946
12422481 6 17346320336666654100
13533116 47 18410291415395891090
13782708 43 18261394421207204351
14118638 360 18343587343389942616
14211702 104 18187936096458257835
15082195 135 17604446200482898668
15183329 4 13262397752394007295
15188451 53 18336263448854660379
15352257 5 18113337509658157075
19377110 9 17060624390899512289
1979834 28 16845292696826841798
19958102 18 17676483969558598627
20028762 73 18059853918098128062
20691028 202 8646501704413909103
21033650 10 16298664968019521317
21344244 78 18201708523853467160
21814621 53 18040983017468362397
22061861 79 18186238429209054159
22149856 69 16558484023796558899
23559900 14 18260826042626585377
25122255 55 18187090546362569715
29717793 49 16587746434104234756
34797466 226 17022906791281099949
392239 28 16558740200893715435
439807 62 18411700972444655705
44880568 143 17095517379685970389
5104073 3 18131359574631301129
8988823 20 18409448094414811486

> <PUBCHEM_SHAPE_MULTIPOLES>
615.13
20.73
3.37
1.72
27.03
0.25
0.5
-10.71
-1.98
-5.99
-0.89
0.56
-0.63
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1291.439

> <PUBCHEM_SHAPE_VOLUME>
347.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$