60190950
  -OEChem-04242419073D

 69 73  0     1  0  0  0  0  0999 V2000
   -1.7463   -4.5520   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -4.1677    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    1.3828   -1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7772    1.1737    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -2.4197    0.4480 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -0.8072   -0.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758    0.1192   -0.1861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -1.1159   -0.0672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6197   -1.7666   -0.4151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2494   -2.9146    0.5456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6986   -0.7484   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -0.9837   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -4.3230    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -3.0153    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -2.0946    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -0.8469   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -0.4147    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    0.3262   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.1407   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    0.2915    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0009    1.6214    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    0.4286    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0860    1.1143   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3245    2.3624    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5366    0.6669   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3357    1.4790    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7881    2.4991    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5174    1.1514    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453    1.0485   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397    1.7574    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    0.6489    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    2.3624   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5525    1.5633    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    3.2766   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    2.8772   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    2.1601    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -0.3692    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -2.1320   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -2.8098    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -1.4597   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.2448   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -5.0565    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -4.4919   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -1.9073    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -2.6179   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -1.2857   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -0.5108    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -5.4660   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -0.0429   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    0.7294    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9861    0.7592    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8754    1.9201   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3919    0.2931   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5913    2.5142    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2834    3.3471    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6302   -0.4023   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9012    0.8223   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1165    2.0789   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8289    0.8028    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -0.8088    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8170    2.8749    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8055    3.3783    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6649   -0.3737    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036    2.7595   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    4.3010   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1230    3.6386   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0395    2.5118   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5701    2.9836    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7126    1.6779    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 48  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 33  1  0  0  0  0
  4 36  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  7 60  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
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 12 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  2  0  0  0  0
 17 47  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 51  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 30  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  3  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190950

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.68
10 0.22
11 0.3
12 -0.11
13 0.28
14 0.57
15 0.36
16 -0.15
17 -0.15
18 0.69
19 -0.15
2 -0.57
20 -0.15
22 0.07
27 0.2
28 -0.07
29 0.12
3 -0.57
30 -0.2
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 -0.15
36 0.28
4 -0.36
46 0.15
47 0.15
48 0.4
49 0.15
5 -0.51
50 0.15
6 -0.66
60 0.37
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.55
8 0.22
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
4 5 8 9 10 rings
5 21 23 24 25 26 rings
6 12 16 17 19 20 22 rings
6 29 31 32 33 34 35 rings
6 5 6 8 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
039670E600000001

> <PUBCHEM_MMFF94_ENERGY>
105.3377

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.129

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18410008840485793189
10209105 3 9367075432726742977
10904742 90 18411702084614403327
10930396 42 16732701654287528925
11135609 201 18408602544271832597
11421887 21 18202294602338217320
11443803 9 18333449855066779083
11693224 71 18186800275514155915
12013929 94 18412546549244193979
12047536 79 17169536429474231649
12522641 68 18131354132723692647
12592606 108 9367349228269688823
13008946 335 18040157305642518290
13248334 5 18123192307587218894
13530399 1 18058176034423871529
13947947 74 18060702792825342953
14359421 15 12247409959780434636
15145344 44 18130791149049219673
15150948 74 18408887326099912413
15152005 290 18411982468210484878
15439362 3 18341054021634572422
15685185 35 18412263973874770701
15840311 113 18410297965157902742
15890870 6 18411982463995236672
16067689 68 14129351732426253273
16087824 20 18409450306972776748
16728433 110 18336548219374267801
19301679 30 8142091965741226715
19302320 297 17967818275615160876
20505436 4 18272083890201145607
20609170 114 17750522956975388219
21585481 151 10953748811382875609
23522609 53 17487351344226487105
23729417 116 16541028962921101247
25269216 80 17060325363203619735
2835820 83 9079126548652938032
306946 40 17313094230423639541
4112364 45 17822000978465671386
4403749 210 18336273431292885603
4516262 110 18411133607111841037
4760202 70 18343292658158868727
5028188 123 16917347027587079165
54583773 228 18343300393210182973
57527293 21 15358559581775348926
6057620 51 18200876181008963505
6673363 416 17561084705554795753

> <PUBCHEM_SHAPE_MULTIPOLES>
702.44
38.56
4.65
1.06
28.99
5.05
-0.07
-53.13
3.33
-4.14
0.6
0.65
-0.09
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1503.997

> <PUBCHEM_SHAPE_VOLUME>
384.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$