60469565
  -OEChem-04202401493D

 61 63  0     0  0  0  0  0  0999 V2000
    3.7722    2.5306   -0.6309 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    3.3193    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    2.8651   -2.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -0.8047    0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    2.3935   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    1.4270    0.8732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    0.5938    0.5308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    2.1773    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    1.4720   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514    2.3495    1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    1.6577   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    1.5727    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    0.8514   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.3005    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220    0.4054    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -0.0302   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -1.8037   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -0.9221    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -1.3577   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351   -3.2231   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682   -0.3123    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011   -4.1290    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549    0.1360   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -1.6711    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1387   -0.7744   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404   -5.5802    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849    1.5929   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493   -2.5815   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -2.1333   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5246   -0.3212   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    2.9118    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    1.1730    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    0.4290   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    1.6944   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    3.3898    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    2.1478    2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    0.9499   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    2.6694   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.6737    2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    2.4620    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    1.0732    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    0.2939   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -1.2582    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -2.0353   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334    1.5693    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -3.5947   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -3.2819    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498   -3.7825    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442   -4.0683   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -2.1019    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604   -5.9694   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731   -5.6832    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -6.2002    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3280    1.9489    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    2.1668   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5140    1.8496   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -3.6399   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5901   -2.8565   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1669   -1.1640   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5200    0.3678   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9922    0.1557   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  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
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60469565

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 0.27
11 0.27
12 0.33
13 -0.01
14 0.57
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.65
20 0.14
21 0.12
23 -0.14
24 -0.15
25 -0.14
27 0.14
28 -0.15
29 -0.15
3 -0.65
30 0.14
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.37
5 -0.85
50 0.15
57 0.15
58 0.15
6 -0.81
7 -0.55
8 0.36
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 donor
6 13 15 16 17 18 19 rings
6 21 23 24 25 28 29 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039AB13D00000001

> <PUBCHEM_MMFF94_ENERGY>
66.3191

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.688

> <PUBCHEM_SHAPE_FINGERPRINT>
10448021 39 18410855421832710978
10622 236 18267304231713782930
117089 54 17558008160055710774
11719270 70 17632581556766396927
11963148 33 18127684044598638751
1200032 147 11599704192183337158
12047536 79 16415471640818302161
13533116 47 18413110580189327128
1361 2 18408885122871347498
1361 4 18267868470426645607
13782708 43 18412824716325557413
14026016 60 18337655478785994727
14150023 79 17556288806821102920
14347332 77 18412827975979394785
15119646 104 18273220798493282337
15183329 4 18260548948421401877
15419008 42 17914617155690582029
15475509 35 18202556298398712128
17134984 74 18266745855910782390
17857418 61 18272937145709891065
19304671 126 14201700645116180502
19315092 285 17988642948677479034
19841028 212 18339077091106189578
19958102 18 18334008407063015687
20028762 73 18201725016127223198
20775438 99 18261394494459694882
21315764 119 18187363255679891421
21585483 132 18129362930530837527
21641784 216 15213287613383539629
23559900 14 18199462350663087057
25269216 80 16010171975818202331
3004659 81 18410579508880690804
3534868 343 18335151924610507876
397830 11 10519697926168901589
4073 2 18191871338804791025
4760202 70 8790296922016235777
5085150 59 17704353265265804063
531348 171 18410294688820743353
5364581 5 9367340454010329239
57359948 33 17603584153676588836
5951187 136 13551768374165784798
59682541 52 18259705614064693213
6441014 3 17690558585920171978
6697151 62 17631432541341045537
7970288 3 18122345679981708322
9831232 110 18335416876704644231

> <PUBCHEM_SHAPE_MULTIPOLES>
588.68
21.82
5.08
1.33
35.7
5.75
-0.13
14.91
-4.68
-10.76
0.67
-1.11
-0.68
-1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1218.368

> <PUBCHEM_SHAPE_VOLUME>
338.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$