58808920
  -OEChem-04232420433D

 69 72  0     0  0  0  0  0  0999 V2000
    6.0008    2.4190    1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -2.1104   -0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -2.4770   -0.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -0.6439   -1.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -2.5587    0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    1.2052   -1.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871    4.2275    0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -3.4443   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -1.0875    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -3.4999   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -1.1433   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -2.0581    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -2.5298   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.9148    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -1.8638   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    0.2362    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -1.0061   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -0.0836   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -0.6942    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -1.9701    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    1.2958    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    2.0670   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    0.0536   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    3.5042   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    1.2045   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    4.1346   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052   -0.0885    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -2.6131    1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -0.7536    1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794   -2.0173    2.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    5.3083   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    4.4379    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    3.4645    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -4.1924   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -3.7218    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.2131    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.0838    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -3.3733   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -4.4975   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -0.3855   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -0.8663   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -2.9764    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.0222    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -3.5739   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -2.1005   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994    0.3150    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386   -1.8974   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    2.0410   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    1.7266   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    1.3790   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532    3.5186   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    4.1158   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295   -0.0185   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863    1.9892   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    5.1200   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669    3.5162    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    0.9008    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -3.6028    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9589   -0.2884    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2144   -2.5432    3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    6.2811   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    5.3858    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    5.1171   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    4.4792    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    5.3645    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    3.6011    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    4.2793    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    3.8673    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    3.1445    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 33  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  2  0  0  0  0
  5 15  2  0  0  0  0
  5 20  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 50  1  0  0  0  0
  7 26  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  2  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 28  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58808920

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
52
60
10
105
33
38
119
108
71
58
72
32
30
74
101
117
46
90
83
67
118
44
31
81
57
80
66
47
99
115
59
98
78
107
112
87
54
111
85
109
84
26
51
103
100
110
97
106
29
16
37
28
63
95
91
56
93
27
6
88
86
65
92
102
122
70
8
75
82
35
42
114
104
45
40
39
94
25
69
49
24
79
113
64
36
76
22
89
68
116
12
77
34
121
9
48
21
13
11
41
7
4
19
14
61
50
18
55
120
53
96
23
20
5
2
17
3
62
15
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.36
10 0.27
11 0.27
12 0.41
13 0.41
14 -0.14
15 0.48
16 -0.15
17 -0.15
18 0.41
2 -0.81
20 0.31
21 0.08
22 0.37
23 -0.15
25 -0.15
26 0.27
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.15
31 0.27
32 0.27
33 0.28
4 -0.62
46 0.15
47 0.15
5 -0.62
50 0.4
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.87
60 0.15
7 -0.81
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 cation
1 3 cation
1 6 donor
1 7 cation
3 4 5 15 cation
3 4 6 18 cation
6 14 16 17 21 23 25 rings
6 19 20 27 28 29 30 rings
6 2 3 8 9 10 11 rings
6 4 5 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
8

> <PUBCHEM_CONFORMER_ID>
03815A5800000001

> <PUBCHEM_MMFF94_ENERGY>
101.7471

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.002

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260550047532590314
10930396 42 17894904175114502459
11399510 152 18041001695891314587
11796584 16 11095884848352830382
12925494 130 18264201418168588477
13008946 282 15810302288381299829
13627167 48 18272660056438498364
13782708 43 12902361562552673634
14790565 3 18412537705125608606
14932701 244 18186806872288653337
15131766 46 17560795525000093243
15183329 4 13326585038096004806
15513586 35 18343016713923914881
16708801 149 17980174428015270200
17899979 19 18342174497266414113
18393751 57 18411423895599813299
20691028 202 17989209286801206754
22956985 138 17321285832252370555
23398203 216 17910968941217353273
2747138 104 18115036306551642642
4144715 1 18189061902029190042
4394409 98 10231493886033624441
5104073 3 17895184447184274834
550186 72 18410850005699135365

> <PUBCHEM_SHAPE_MULTIPOLES>
643.37
18.78
6.59
1.83
26.15
9.25
0.23
5.38
7.2
-4.64
-0.07
-1.96
0.34
4.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1356.486

> <PUBCHEM_SHAPE_VOLUME>
362.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$