60258479
  -OEChem-04262419253D

 43 45  0     1  0  0  0  0  0999 V2000
    0.1120    2.4009    0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    1.9124    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    0.7961   -0.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.3492    0.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    2.2476   -0.6338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.1635    0.7265 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5218   -1.4662    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.5013    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -1.5378   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    0.6831   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -0.3739   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -2.5932    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    1.2211    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    1.8096   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965   -2.7200   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -3.7716    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -3.8333   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    2.8146   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    0.6296    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -0.3387    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    1.8962   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091   -0.0153   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -1.7285    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.2801   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -0.4074    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    1.2663    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -0.2067    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    1.4906   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -0.4077   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -2.5553    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741   -2.7886   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -4.6394    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -4.7503   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -0.6014    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    3.3941   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    2.3106   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    3.5088   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    2.7269   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -0.7426   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486   -2.3490    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -1.7209    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -2.2128    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350    1.5832   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60258479

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.04
11 -0.18
12 -0.15
13 0.57
14 0.57
15 -0.15
16 -0.15
17 -0.15
18 0.06
19 0.12
2 -0.57
20 -0.14
21 0.16
22 -0.15
23 0.14
24 0.16
28 0.15
29 0.15
3 -0.47
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
38 0.15
39 0.15
4 -0.55
43 0.15
5 -0.62
6 0.44
7 -0.14
8 0.06
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 acceptor
6 3 6 7 9 10 11 rings
6 5 19 20 21 22 24 rings
6 7 9 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
039778AF00000001

> <PUBCHEM_MMFF94_ENERGY>
74.6118

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18267008481342148242
10948715 1 18262520406892125352
11370993 70 18335137600703469375
12553582 1 17621618115514066379
12788726 201 17468763335048157526
13004483 165 16893425767805309258
13149001 5 17557428978961668336
15163728 17 17970373531530901164
15849732 13 18335411349888563560
16945 1 18052271600144844482
17492 54 18123469650973098367
18981168 100 16011038244761876273
20197701 30 18412259550000082602
20567600 347 18408604785817785763
20600515 1 16977861693802402416
21421861 104 17983309135681507521
22393880 68 18341336604316466229
23227448 37 17762342813673454516
23419403 2 17188645825294711872
23557571 272 16951433012379364785
23559900 14 18195518191188135699
238 59 18339652148345298411
3052486 1 17980461670826915755
404807 78 17825384352788133799
4280585 95 17835807387442185350
5845 1 11698131626417800394
6669772 16 17559940169530829432
70251023 43 17558288530887624295
81228 2 17118585416919636451
9709674 26 18265333911488397067
9981440 41 18334573581403496643

> <PUBCHEM_SHAPE_MULTIPOLES>
467.23
6.89
4.16
1.53
6.62
3.27
-0.2
-5.7
-0.78
-2.27
-0.33
-0.79
0.07
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.039

> <PUBCHEM_SHAPE_VOLUME>
253.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$