188431
  -OEChem-05221323203D

 73 78  0     1  0  0  0  0  0999 V2000
    1.8116   -2.6871   -0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -0.6470   -1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.8592   -3.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.4706    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -3.5239    0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -0.6519   -2.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -5.3208    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    1.6063   -1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    1.7252    1.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.7988    3.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    1.1910    0.3088 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9535    0.1767    0.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -0.9066   -0.9842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2094    0.6056   -1.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9297   -1.6720   -0.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4054    0.4665    1.1255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1548   -1.0433    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -1.2703   -0.4086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7061    2.6441    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    0.8572    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -3.1057   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    2.9988   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    1.4019   -1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    2.0277    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -3.5040   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245    2.0474   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    0.8753    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -0.3818   -0.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5437   -4.1282    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797    0.2900   -1.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9993    0.7453   -0.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4278    2.9456   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    0.7553    1.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5823    1.5217    0.7592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3888    0.5608    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938    2.6417   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2647    1.4672   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    1.5623    2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -4.3994    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -1.2873   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    0.6420   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -1.5975   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    0.8240    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -1.2161    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -1.5468    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -0.9451    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    2.9833    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    3.2359   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    4.0154   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658    2.9802   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.4446   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    2.4410   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -0.7067    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -4.5297   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258   -1.3394   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    1.1442   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    0.9437   -3.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318   -0.1102   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754    3.8654   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    2.5108    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -0.1945    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7572   -0.3533    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4943    3.3313   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3300    1.2512   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    2.4988    2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963    1.7928    3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -0.9307   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    1.1132   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536    0.8531    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -3.7917    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -5.1122   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -4.9235    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    0.6007    2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 23  1  0  0  0  0
  3 57  1  0  0  0  0
  4 28  1  0  0  0  0
  4 33  1  0  0  0  0
  5 29  1  0  0  0  0
  5 39  1  0  0  0  0
  6 30  1  0  0  0  0
  6 67  1  0  0  0  0
  7 29  2  0  0  0  0
  8 31  1  0  0  0  0
  8 68  1  0  0  0  0
  9 34  1  0  0  0  0
  9 69  1  0  0  0  0
 10 38  1  0  0  0  0
 10 73  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 27  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 23  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 29  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  2  0  0  0  0
 27 35  2  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 34  1  0  0  0  0
 31 58  1  0  0  0  0
 32 36  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 33 61  1  0  0  0  0
 34 60  1  0  0  0  0
 35 37  1  0  0  0  0
 35 62  1  0  0  0  0
 36 37  2  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188431

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.36
10 -0.68
11 -0.81
12 0.03
14 0.27
15 0.14
16 0.45
18 0.56
19 0.27
2 -0.56
20 -0.33
21 -0.12
22 0.18
23 0.28
24 -0.18
25 -0.07
27 -0.15
28 0.56
29 0.71
3 -0.68
30 0.28
31 0.28
32 -0.15
33 0.28
34 0.28
35 -0.15
36 -0.15
37 -0.15
38 0.28
39 0.28
4 -0.56
5 -0.43
53 0.27
54 0.15
57 0.4
59 0.15
6 -0.68
62 0.15
63 0.15
64 0.15
67 0.4
68 0.4
69 0.4
7 -0.57
73 0.4
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 cation
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 12 20 24 26 27 rings
6 1 13 15 18 21 25 rings
6 11 13 14 15 16 17 rings
6 11 16 19 20 22 24 rings
6 26 27 32 35 36 37 rings
6 4 28 30 31 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002E00F00000001

> <PUBCHEM_MMFF94_ENERGY>
104.2623

> <PUBCHEM_FEATURE_SELFOVERLAP>
117.136

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18192690418864319770
10165383 225 18411704262542767020
10675989 125 17541377939553741957
11135609 187 18265617590184328857
11136131 41 18115302268603080171
11719270 70 18335138636123137589
12422481 6 17677322793455263437
12597179 24 18272645749174162419
12788726 201 17900833952243421378
14068700 686 18192432966230759845
15131766 46 15142962974330514006
15324884 4 17901706750012678859
15840311 113 14852442109542754853
16114785 44 17270003436615093634
18365409 1 18339360868433154767
18681886 176 18187662287803024196
20511986 3 17385722517191340572
20554085 129 18339917134689228921
20587220 17 17904186046297638893
20642791 105 18263934400489463743
21033648 29 18411702062712766808
21049683 118 18338496587204581762
21360443 126 18410291445086232677
22149856 69 18120397393170621457
23516275 137 16916524562265420575
23559900 14 18045791074415771263
23569943 247 14547081342224902604
4017518 198 18265913392713439062
4066623 53 17837483421747701471
437795 51 17775281668929622745
508706 21 18271239555580643450
6086070 43 17489584580680140002
6669772 16 18201146676972949371
9658208 31 18413392038149731542

> <PUBCHEM_SHAPE_MULTIPOLES>
733.95
15.38
5.02
1.94
0.92
8.32
-0.29
-14.11
-0.43
-5.42
-0.3
3.33
-1.03
2.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1598.775

> <PUBCHEM_SHAPE_VOLUME>
392.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$