49851181
  -OEChem-04232419363D

 66 70  0     0  0  0  0  0  0999 V2000
    3.3073   -1.3717    0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    0.0822   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    0.8288   -0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.2612   -0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043    0.2503   -0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6820    1.1732    0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    0.6439   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946   -0.5671   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5565    1.8007   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -0.0803    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -0.3702   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    1.9879   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7180    0.1143    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898    0.7828   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771   -1.0882    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9375    1.2674    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671   -0.2142    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -0.4716    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    0.1740   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -1.8398    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -0.5485   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -2.5623    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1863   -0.5258   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2806    1.0291    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499   -0.6244   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -1.9167    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3966    0.3910   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4964    1.9367    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553    0.1737   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.7163   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085   -1.2877   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0555    2.7597   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -0.4552    2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -0.0170   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -1.3481   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7502    2.3923   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142    2.7329    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.8414    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    0.8172    2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7377    1.1586   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788    0.6533   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -2.0593    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7606   -1.2507    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0256    1.1466    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    1.9918    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    1.7582   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    1.2530   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    1.2404   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -2.4092    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -3.6278    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9939   -1.0428   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4189   -1.2926    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4598    0.3667    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4324    1.6718    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8285   -1.3916   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9022   -1.1591    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2745   -0.2186   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2311    1.0632   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2763    2.7034   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7134    2.4624    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -2.5410    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027    0.9746    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    0.6726   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4538    1.8133    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -1.1646    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -1.4934   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 46  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 47  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 64  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 26  2  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 29  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 61  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49851181

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
40
89
59
88
78
12
38
22
39
99
55
70
69
10
46
33
95
52
14
96
87
49
29
79
56
71
31
62
81
5
42
97
72
47
21
41
101
43
7
36
11
98
66
34
1
100
9
57
32
18
60
44
63
35
74
73
84
23
91
64
17
83
20
53
85
92
13
37
93
19
45
8
80
67
58
30
68
82
3
94
25
2
51
27
77
102
90
6
86
65
24
15
48
50
28
54
26
75
16
61
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
17 0.69
18 0.12
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.27
24 0.27
25 0.27
26 -0.15
27 0.27
28 0.27
3 -0.73
30 0.28
4 -0.55
46 0.37
47 0.37
48 0.15
49 0.15
5 -0.81
50 0.15
6 -0.9
61 0.15
64 0.36
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 cation
1 6 cation
1 6 donor
6 18 19 20 21 22 26 rings
6 5 6 23 24 27 28 rings
6 7 8 10 11 13 15 rings
6 7 8 9 11 12 14 rings
6 7 9 10 12 13 16 rings
6 8 9 10 14 15 16 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>
02F8AB2D00000004

> <PUBCHEM_MMFF94_ENERGY>
77.8573

> <PUBCHEM_FEATURE_SELFOVERLAP>
78.56

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17530683208592328499
10076449 9 12175621772720178451
10299344 5 8718830894618066849
10533779 47 15213298582693102857
106641 1 12612755726554332031
10904742 90 18202562874368623791
11061554 47 18413383233298586737
11135609 127 17703220845625194056
11638347 137 14345790535084887464
12082328 90 14620803665623299137
12089408 11 18333447660259304119
12522641 33 18202286887817052103
12539745 222 12035718805179980735
13553643 46 17967248698564307229
14150022 121 13984649336190001895
14251764 46 18202001027556587191
14344974 52 17846211194924766293
14937079 2 18262802985591938381
150020 25 16487252197182173531
15183329 4 18413112771197329706
15198563 99 15051748468657677235
15461852 350 17775282794875575751
15510794 2 13758066425238903013
155225 1 18411982443691206537
15773216 30 18058735684692493991
15840311 113 17967817171718290852
1754908 1 14634874154304593985
1754911 235 18202561783567775517
1818759 1 9655575223744941965
19315958 150 15357696375126584385
20105231 36 11458414718640966144
21362267 313 18338514110902744323
21591340 7 18335699473263820479
21792934 111 18201714060334856040
22224240 67 18040434395821375523
232437 2 18343302574747783167
23576562 1 15912746406928898041
24771293 8 18408325463569113453
24893992 56 18412260679945695059
249057 3 15626218048679910873
335352 9 18410013264328326309
3633792 109 18201444657435489402
395649 100 18336824299920105719
54039377 194 9727631709981747915
5470011 282 14333404588343410912
5758199 1 18407760327192605555
59682541 35 14129061426405729205
6081469 158 14261352448802997553
67123 10 18272651256118535055
9663363 56 16630525138519531184
9953998 17 17095244740110854651
9962374 69 8718534000983284739

> <PUBCHEM_SHAPE_MULTIPOLES>
585.72
39.53
1.82
1.05
73.61
0.26
0.02
-18.93
-1.56
-0.17
0.24
-1.41
-0.12
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1248.737

> <PUBCHEM_SHAPE_VOLUME>
317.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$