60157025
  -OEChem-04182420403D

 80 84  0     1  0  0  0  0  0999 V2000
    2.8418    2.5745   -0.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    2.2306    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    1.0936    1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -3.3019    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -3.2802   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -0.9701   -1.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -1.5129    0.5208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    0.1896    0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    3.0011   -1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    1.9391   -1.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2272    0.7764   -0.3240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6464    2.8853   -3.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    3.9395   -2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    0.0219   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -0.1700    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -1.2481   -0.7207 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9112    1.7241    0.3209 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4661    0.3107    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215    1.3671    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.1105    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    2.3575    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -1.0120    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.3851    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    2.3648    2.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    3.7770    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -0.6157   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.0334    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839   -0.2333   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    0.7171   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    2.8649    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2764    0.3071   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -0.4655    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4687   -0.5996   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562   -1.3710    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6374   -0.8352    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099   -3.4499    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -3.9869   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -3.8606   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    3.5806   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.5275   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    3.1993   -3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    2.0565   -3.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    3.8136   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    4.9680   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.6602   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -0.2709   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -1.8606   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    1.6973   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -0.3196    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057    1.7669    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -0.3119    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -1.9509    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -3.1890    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -1.8466    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    1.3545    3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    2.8380    3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    2.9318    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    4.1946    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    3.7826    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    4.4509    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576   -1.2023   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    0.4188    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039    0.8897   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827    1.6878    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    3.4031    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    3.5818    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    2.1244    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1555    0.4000   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4846    1.3140   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040    0.4948    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660   -0.9267    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3822   -0.1521   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3302   -1.5620   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533   -2.3783    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4908   -1.4637    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4572   -1.5416    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9185    0.1062    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890   -3.3757    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -4.4127   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735   -4.1203   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 27  1  0  0  0  0
  5 38  1  0  0  0  0
  6 26  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  8 62  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  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
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 27 36  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 61  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 33  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 34  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 35  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 35  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 37  1  0  0  0  0
 36 78  1  0  0  0  0
 37 38  2  0  0  0  0
 37 79  1  0  0  0  0
 38 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157025

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.56
10 0.38
11 0.2
12 -0.2
13 -0.2
15 -0.03
16 0.06
17 0.42
18 -0.29
19 0.66
2 -0.43
20 0.57
22 0.06
23 0.48
26 0.57
27 -0.04
29 0.3
3 -0.57
30 0.28
36 -0.15
37 -0.15
38 -0.01
39 0.1
4 -0.57
41 0.1
42 0.1
43 0.1
44 0.1
49 0.15
5 -0.28
6 -0.57
62 0.37
7 -0.47
78 0.15
79 0.15
8 -0.73
80 0.15
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 21 24 25 hydrophobe
5 5 27 36 37 38 rings
6 1 10 11 15 17 18 rings
6 28 31 32 33 34 35 rings
6 7 11 14 15 16 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0395EC6100000010

> <PUBCHEM_MMFF94_ENERGY>
81.8811

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18125721189232108802
11297750 10 18191293889569201628
12166972 35 18336833005169045607
12539765 74 17913777377899466852
13533116 47 18343581837040798531
13540713 4 18116977923547902565
13782708 43 17821727218110268171
14068700 675 18269839705295163475
14114211 68 18339091505095386936
15081414 286 18333724728140724700
15297060 5 18125441058601332816
15840311 113 18269835470426384469
17980427 26 16985148510011592744
19319366 153 18340769368344476677
1979834 28 18334291015289158717
21033648 29 17982721176461154040
21049683 271 18335990766509545806
21365058 113 18041572342820963543
21927370 108 18126561211905282066
2260408 40 18337105769667406055
23559900 14 18040723571938087879
27425 322 17628634451530436364
4144715 1 18187369822948780521
46194498 28 17821727265106852485
469060 322 17827652348332031590
5385378 56 18341891943645919392
5912855 24 17915727872920097231
70251023 43 18267585710996218498
9962374 69 18272639139425891535

> <PUBCHEM_SHAPE_MULTIPOLES>
736.84
17.21
5.39
2.13
48.5
0.97
-0.47
9.08
4.81
-12.6
-1.45
-1.15
-2.07
2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1560.454

> <PUBCHEM_SHAPE_VOLUME>
407.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$