69889658
  -OEChem-04252411353D

 38 40  0     1  0  0  0  0  0999 V2000
   -4.3298   -1.7329    0.0537 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    0.7294    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    3.0996   -0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -0.5548    0.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -2.2640   -1.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -0.9174   -0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -2.7895    1.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    0.0847    0.2693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    3.2145   -1.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -1.9365   -0.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    1.1221    0.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   -0.4228    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.6593   -0.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    2.6477   -0.0359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2224    2.0815   -0.5290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1463    1.4587    0.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1938    1.2172    0.6583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9593    0.4819   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    0.1037    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.1615   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -1.1585   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -1.4069   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    0.7630    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    3.4484    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    1.4899   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    1.7971    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    1.7806    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    0.0411   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    0.9876   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    3.9997   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    3.5869   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    3.6191    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -1.4487   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    1.5276    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -2.8152   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -3.3954   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -3.0392   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586   -1.4184   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69889658

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.51
10 -0.57
11 -0.57
12 -0.62
13 -0.9
14 0.27
15 0.28
16 0.28
17 0.54
18 0.28
19 0.11
2 -0.56
20 0.04
21 0.23
22 0.41
23 0.47
3 -0.68
30 0.36
31 0.36
32 0.4
33 0.15
34 0.15
35 0.4
36 0.4
37 0.5
38 0.5
4 -0.55
5 -0.77
6 -0.77
7 -0.7
8 0.05
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 13 cation
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
1 9 donor
3 11 12 23 cation
3 8 10 20 cation
3 8 11 19 cation
4 1 5 6 7 anion
5 2 14 15 16 17 rings
5 8 10 19 20 21 rings
6 11 12 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
042A6E7A00000001

> <PUBCHEM_MMFF94_ENERGY>
13.5624

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.914

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 18060416880925108635
11806522 49 18411982493954070912
12403259 226 18339922598525828784
12623949 98 17846233154138406182
12916754 54 18270685264381420200
13544653 18 18272091625605082435
14790565 3 17257932022813360288
15196674 1 18342458118871892498
15352361 1 18410856594506267987
17349148 13 17603310336520609834
17357779 13 18338502119401461597
17492 89 18339643326604187866
19141452 34 18340495456858318201
19591789 44 18341895143681794126
200 152 17558253342226095776
20261772 1 17917990615550290319
221490 88 18342459188909664210
22393880 68 18191584151590421110
23402539 116 18259982669314146122
23557571 272 18340207379920644501
23559900 14 18339916013855875296
2871803 45 18408880720233865467
350125 39 18271804666456444112
46194498 28 17751065024470443605
5104073 3 18201154339648397346
5283173 99 18115576059666481133
9709674 26 18054509106096287686

> <PUBCHEM_SHAPE_MULTIPOLES>
412.08
10.56
3.49
0.94
0.03
0.88
-0.01
-8.31
0.22
2.29
0.86
0.51
0.06
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.123

> <PUBCHEM_SHAPE_VOLUME>
234.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$