4529975
  -OEChem-05032418443D

 62 65  0     1  0  0  0  0  0999 V2000
   -4.6121   -0.0774    1.8812 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -1.8595    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373   -1.2713   -1.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391    0.6221    0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.0668    1.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -1.3878   -0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080    1.5712   -0.8614 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9825   -0.7744   -0.0887 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6478    1.5066   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5179   -0.8567   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697    0.0917   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    0.7147    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920    3.0262   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235   -1.4534   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.1365    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -0.9439    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -0.7285    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -0.9182    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.1292    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -0.1228    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.3169    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    0.0765    2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -2.6164   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -0.7612   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442    0.6324   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756    1.0347    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -3.8435   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    1.5396   -1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    2.3488    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    2.8481   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6214    3.2518   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    1.3161   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -1.3921    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607    2.1558   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0234    1.8897    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675   -0.6043    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526   -1.8825   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581    0.0742   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633   -0.2348   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    0.4485   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    1.7407    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    3.7146   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    3.3092    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    3.1972   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -2.4609   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639   -0.9049   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -1.5691   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -1.1976    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.2113    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    0.7097    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -1.5301   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.1744    3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    0.5322    3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -2.7534   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.5638   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -3.9599    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -3.7807   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950   -4.7449   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293    1.2381   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679    2.6877    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6947    3.5496   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    4.2700    0.0360 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
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 50  1  0  0  0  0
  6 18  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 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  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 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4529975

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.2
12 0.27
15 0.3
16 0.54
17 0.09
18 0.12
19 -0.15
2 -0.57
20 -0.15
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
4 -0.81
5 -0.73
50 0.37
51 0.15
52 0.15
53 0.15
59 0.15
6 -0.48
60 0.15
61 0.15
62 0.15
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
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 18 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>
00451F3700000001

> <PUBCHEM_MMFF94_ENERGY>
94.8418

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12829485939514780050
10165383 225 18059858325894323713
10290309 65 14562795630563635306
10369192 42 17530972371334010051
10577160 183 18338223878783629522
10674148 151 15051729756265720635
10763959 59 18114186367506195980
11135926 11 17418100883834326670
11273773 118 18410016520272317115
12082328 90 18187086160947830938
12596602 18 9151174246879604558
12895837 130 18260270758836223189
13540713 4 17201619255286345355
13690498 29 17987226923435132775
13761468 95 18119804716973317925
13782708 43 13398626147985413394
14211702 104 10592044682658249272
14664723 55 18126850396258774025
15183329 4 18131070428974478208
15276724 80 17895749574295478444
15352257 5 11095883757394083836
19377110 9 7853570219208432786
19958102 18 17632295636187252406
20511986 3 18131066057236074838
21033648 29 17313668274003006312
21223535 225 18040713650136665404
21623969 137 10159703478323400360
21756936 100 17749111067616663915
23559900 14 17060327557125215098
25222932 49 14476965554788892140
2838139 119 18186800266502396336
312425 54 9583247166335230812
3663271 9 8574720096309991724
392239 28 10881696671789279073
397830 11 12107786281293467312
4058900 60 18337671914771248603
4394409 98 17275385400057040436
44802255 64 18411421683511879463
484985 159 16486977349662176431
4938544 92 9078851679145706355
50009960 94 15695494828067770292
504579 68 17775294859264480844
5104073 3 11963658994147110472
5364581 5 11963398431440524303
58902169 19 18413672414004801844
6126387 218 18337380562508545306

> <PUBCHEM_SHAPE_MULTIPOLES>
615.13
22.6
3.19
2.03
39.67
0.51
0.51
11.5
-9.27
-4.08
-1.72
-2.43
-0.22
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1295.718

> <PUBCHEM_SHAPE_VOLUME>
346.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$