40943631
  -OEChem-04252417023D

 59 62  0     1  0  0  0  0  0999 V2000
    2.5168    1.3012   -2.7344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298    0.7560    0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -1.9080   -2.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -2.3878    0.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -1.3748    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.0920    0.6457 N   0  3  2  0  0  0  0  0  0  0  0  0
   -1.2452    1.3448    0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    1.3409   -0.7986 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -0.3252   -2.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -0.5632    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -0.5880    0.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5322   -0.8526   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    0.7522    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8637   -1.2713    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -0.2683   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9645   -0.6108    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    0.8055   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640    0.8143    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -0.9195   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    2.5154   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    0.7806   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    2.1486    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    1.2068    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -0.1723    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    1.7153    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -1.0430    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    0.8447    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -0.5344    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -2.8247    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577   -0.7744    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    0.8546    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563   -1.5614    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    0.0491    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624   -1.0737   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -1.0893   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -1.7642    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -0.0122    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    1.5224    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9864   -1.0399    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8381   -2.3585    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0253   -1.0593   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9493   -0.6845    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    2.1764    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8073    1.3152   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7773    1.4078    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    3.2514    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.0354   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -0.7429   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    3.0687    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    1.7064    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -0.5113    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    2.7880    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    1.3104    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293   -3.9196    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.5138    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -2.5148    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775   -1.5881   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -0.1873    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4537   -0.1932   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 43  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 48  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 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
40943631

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.38
10 0.5
11 0.28
12 0.64
13 0.87
15 -0.12
17 0.21
18 0.28
19 0.62
2 -0.56
20 0.3
21 0.5
22 0.14
23 -0.14
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 0.08
29 0.28
3 -0.57
30 0.28
31 0.45
4 -0.36
43 0.4
48 0.37
5 -0.36
51 0.15
52 0.15
53 0.15
6 -0.96
7 -0.87
8 -0.47
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
1 9 donor
5 2 11 14 16 18 rings
6 23 24 25 26 27 28 rings
6 6 7 12 13 15 17 rings
6 8 9 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0270C00F00000001

> <PUBCHEM_MMFF94_ENERGY>
97.6332

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.134

> <PUBCHEM_SHAPE_FINGERPRINT>
11719270 70 17561085809165386679
12128747 34 18187639147030636929
12596602 18 18201155563186613979
12633257 1 17346593097613682472
12778500 126 18412265025476912152
13383668 362 17201054132074041578
13533116 47 18411417315286929371
13583140 156 18337946896199895357
14747282 305 16557908901563080030
14767858 380 12251900390989555809
15064986 96 17273414959588621790
15183329 4 15430035461801028761
15475509 8 15936687052557316533
15721738 202 17385728006386275068
15849732 13 18411418418729559629
16728300 4 18056190281040339258
17349148 13 17418091044639101825
17492 54 16154579544146017958
1813 80 16298102077636050471
20554085 129 15410898453145322503
20567600 254 16128654124603012023
20567600 75 18113610163024729749
21267235 1 18342459219095527536
21304304 249 17775008976917997678
21403212 168 17418090996813940262
22956985 138 16985770614338592454
23559900 14 17168716352771839957
23569917 315 17275108366477824335
23622692 88 17988924478834642404
24771750 20 12181288685155772647
3004659 81 17386006195391107713
3633792 109 17530684312467800629
4093350 32 17386011714587704388
437815 12 17095243627039091597
46194498 28 16950564414998802948
465052 167 18202285826732782481
54039377 194 18269557149089727870
6081469 158 17386002828395373010

> <PUBCHEM_SHAPE_MULTIPOLES>
577.83
17.87
2.25
2.01
22.67
0.55
-1.58
6.07
4.65
-2.47
0.11
-0.48
-0.54
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1212.492

> <PUBCHEM_SHAPE_VOLUME>
329.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$