69477889
  -OEChem-05072400283D

 66 69  0     0  0  0  0  0  0999 V2000
    3.7637    1.8494   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608   -2.8766   -0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435    1.8825   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    0.9293    0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    0.2775   -0.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430   -0.7241    0.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -0.4479   -0.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891    1.5921    0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406   -2.3863   -0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -0.0323    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.2168   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -0.4446   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    0.5467    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    0.6478   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    1.6511    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    0.5815    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.6730   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -1.0199   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661    1.2617    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477   -0.0715   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -0.4774   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9564    2.2394    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860   -0.4054   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -1.6916   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    0.7237   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2894    1.9154   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6550    0.5918   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5870   -2.9446   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046   -3.2321    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517    0.7107   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7261   -1.7048   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346   -0.5037    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575   -3.4149    1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823    3.0872   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -0.9240    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    2.1045   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -1.3351   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -0.7427   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    0.9407    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.2610    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    0.2476   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.4634   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362    2.5315    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    1.9651    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    1.9171    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -0.7116   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -1.3571   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964    3.2830    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0027   -1.4304   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    1.6642   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0396    2.7000   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6899    0.3381   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -4.0341   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247   -2.7201   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835   -2.5325   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907   -4.1556    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019   -2.7229    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -3.5058    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2651   -2.6468    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5187   -0.5202    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982   -4.3360    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -2.7141    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336   -3.6550    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945    3.9186   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    3.2037    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    3.1688   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 24  1  0  0  0  0
  2 33  1  0  0  0  0
  3 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 46  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 47  1  0  0  0  0
  8 16  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 31  1  0  0  0  0
 25 30  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69477889

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.37
11 0.3
16 0.72
17 0.69
18 0.41
19 0.31
2 -0.36
21 0.12
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 0.37
29 0.37
3 -0.36
30 0.08
31 -0.15
32 -0.15
33 0.28
34 0.28
4 -0.87
45 0.4
46 0.37
47 0.37
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
59 0.15
6 -0.62
60 0.15
7 -0.55
8 -0.62
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 donor
4 4 6 8 16 cation
6 10 11 12 13 14 15 rings
6 19 20 22 23 26 27 rings
6 21 24 25 30 31 32 rings
6 6 8 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0424260100000001

> <PUBCHEM_MMFF94_ENERGY>
137.294

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.906

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17632294575182715460
10369192 42 11386368149504135547
10580692 12 18409166623395795653
11135926 11 16226043397187752851
11181472 205 18129392518396638440
11315181 36 17918278658565672601
11331351 85 17895197666840470157
11719270 70 17917993841160433206
12082328 90 18334857255767504695
12643181 29 18343582945954847823
13885169 127 18409730634459424669
13947934 56 18261392291394100943
14251764 18 18131634478207769436
14394314 77 18408605846537505573
15183329 4 17894629240623676419
15461852 350 16988556931786033541
15840311 113 18412266143418895996
16120349 18 18410854374377765868
18603816 31 17703495663528482383
19841028 212 18335137532681137282
23559900 14 18271800277200646209
249057 25 18340784675102446264
3633792 109 18334860493914532696
4073 2 18187651348568638018
4098825 35 18408038507338692796
4339292 15 17060043897143910799
437795 163 18340770450613392750
44389302 135 18338226061334365594
44802255 64 17604136053618049935
4625314 4 18341614785485874606
6126387 218 18410291402073503096
6691757 9 15410614822142483295
67123 10 18412545409605964373
99344 41 18410293601313341686

> <PUBCHEM_SHAPE_MULTIPOLES>
652.21
32.19
3.23
0.99
12.79
2.1
-0.04
-1.01
2.16
0.87
-0.22
-0.52
0.28
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1392.921

> <PUBCHEM_SHAPE_VOLUME>
359.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$