17378814
  -OEChem-05112413213D

 67 69  0     1  0  0  0  0  0999 V2000
   -0.8930   -0.9431   -0.1964 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -1.6195   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    3.3084    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    3.8820   -0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    2.4208    0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    0.6755    0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.6661   -0.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582   -0.3323   -0.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1918   -1.1089    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    1.0533    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -1.1439    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    1.8938   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370   -2.4634   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -0.2843   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.0967   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040   -1.3431    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4514   -0.2717   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    1.6147   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0193   -0.6299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4081   -3.3826   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    0.6147   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    0.2547    0.7412 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2654   -0.9871   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.0441    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -0.4264   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -2.1576   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -2.1935    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    3.0119   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419    1.1042    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -3.2377   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414   -3.3570    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    4.6801    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183   -0.1621   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.9608    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025    1.6466    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -1.5464    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -1.9823   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    2.7665    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    2.2637   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400   -3.0541   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2394   -2.2741   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0487   -1.7689    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337   -2.0648    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685   -0.4329    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3658   -0.8459    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4724    0.0566   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415    0.6080    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    0.9606   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4410   -3.6405    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662   -2.9406   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3072   -4.3189   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.8167    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -1.3655   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -0.4587   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337   -1.3842    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.8427    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    1.6025   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715   -2.7921   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590   -3.9427   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -3.7991   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -3.1135    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -4.2809    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -3.5789    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    2.9927    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    5.0257   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    5.2980    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    4.7510    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 25  2  0  0  0  0
  3 28  1  0  0  0  0
  3 32  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  1  0  0  0  0
  5 64  1  0  0  0  0
  6 29  2  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 20  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 58  1  0  0  0  0
 30 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 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17378814

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
11 0.18
12 0.18
14 -0.14
15 -0.18
18 -0.09
19 0.06
2 -0.57
21 0.1
22 0.06
23 0.14
24 0.14
25 0.57
26 -0.28
27 -0.28
28 0.81
29 0.66
3 -0.43
30 0.14
31 0.14
32 0.28
4 -0.57
5 -0.65
57 0.37
6 -0.57
64 0.5
7 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 20 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 5 6 29 anion
3 9 16 17 hydrophobe
5 1 14 15 18 21 rings
6 19 22 23 24 26 27 rings
6 8 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
01092DFE00000001

> <PUBCHEM_MMFF94_ENERGY>
82.0106

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.938

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17460584823700126338
11763715 3 18190766153678834796
11963148 33 18337101384311332234
12166972 35 17749679518806097903
12342043 65 17344360960313675846
12422481 6 17703791388431591167
12516196 113 18410576206018801821
12522641 24 17345193514006708721
12623949 98 17917161524222974982
13533116 47 18260264127675970810
13560911 43 18410289173982249250
13782708 43 18059572451716372807
13835254 42 18412829062458590080
14068700 675 18188778240770934836
14211702 104 18334300885467136779
14347332 77 18189616042634869934
14394314 77 18408603652436841657
14955137 171 18413675712323517549
15183329 4 13984661425958222255
15392192 104 17131838711328037135
15890870 6 18119815953272720852
15927050 60 17764593513610852805
17349148 13 17749682774554922398
17492 89 18264483993337070770
18608769 82 18269559347479870542
19315092 285 17024563661321280680
20028762 73 18410292475932183482
20691028 202 9799690407230814787
21130935 74 18201725059203502619
21792934 111 18339633452405367585
23522609 53 18047226035548096437
23559900 14 18269552733403885604
23569914 152 12109161706094888522
23845131 108 17261886446748342673
24771293 8 18271809085165915105
24771750 20 17756436219675901469
2748736 6 9727633865475659595
3004659 81 18040442074595114558
3383291 50 18041849527532527995
3886686 26 17110422110140844130
4058900 60 10447663413126739445
5104073 3 18342455890047707960
59682541 52 13912313581961453315
6004065 56 18338796840231775971

> <PUBCHEM_SHAPE_MULTIPOLES>
628.07
19.46
4.63
1.16
12.91
3.2
-0.14
-17.55
-2.76
-1.29
0.27
-1.16
-0.73
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1308.984

> <PUBCHEM_SHAPE_VOLUME>
360.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$