178024
  -OEChem-06122616373D

 73 76  0     1  0  0  0  0  0999 V2000
   -6.8867   -0.8713    0.4050 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8822    0.0261    0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.2794    0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.3181    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    0.6853   -0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -3.5540   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -0.2129    0.6470 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0572    0.1888    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -1.9764   -0.4743 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -5.5532    0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -0.0015    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.0286    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.4258   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -1.0171    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    1.2909   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    0.7510    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    0.2430   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034    1.1290    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    2.5387   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    2.1932    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -0.3119    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168    3.6121   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -0.8772   -0.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5430    3.4419   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858   -0.7566   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    0.1660   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -3.2567   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -4.2769    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    1.6932   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -4.5013   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -3.8369    1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    2.2012   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    3.2773    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    1.5970   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    3.7494    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920    2.0692    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918    3.1454    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    0.4848    2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -1.0039    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -0.2534   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -1.5088   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -1.5028   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -1.8004    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.6703    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    1.8190    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    1.3017   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -0.1894   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    2.7139   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0155    2.1156    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757    4.5931   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -1.3257   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2196    4.2920   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9710   -1.1344   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9056    0.2793   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2280   -1.3830   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.9878   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -0.2869   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -1.7914   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443    1.2852   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    2.5168   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -5.2995   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435   -3.5968   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -4.7748   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -3.6076    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -2.9367    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -4.6171    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -5.4332    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -5.8644   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    3.7547    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813    0.7563   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    4.5869    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    1.5985    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    3.5127    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
  9 58  1  0  0  0  0
 10 28  1  0  0  0  0
 10 67  1  0  0  0  0
 10 68  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 20 24  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 34 36  2  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
178024

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 1.33
10 -0.99
11 0.14
14 0.36
15 -0.14
16 0.3
17 0.3
18 0.2
19 -0.15
2 -0.65
20 -0.15
21 0.57
22 -0.15
23 0.36
24 -0.15
25 0.11
26 0.28
27 0.57
28 0.33
29 0.42
3 -0.65
32 -0.14
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
4 -0.57
48 0.15
49 0.15
5 -0.56
50 0.15
52 0.15
58 0.37
6 -0.57
67 0.36
68 0.36
69 0.15
7 -0.69
70 0.15
71 0.15
72 0.15
73 0.15
8 -0.66
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002B76800000001

> <PUBCHEM_MMFF94_ENERGY>
108.2078

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.075

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337392617737874525
10673678 19 18412825781509088994
11135609 201 18270390711103095236
11135926 11 18337102475364557031
11136131 41 18260824908349843042
11621639 179 12246308228524211931
13150687 139 18059024972983686502
13692114 37 18189338034250999434
14118638 360 18411141320894463197
14150023 79 18409168818714706738
14565420 104 18411982494597434614
14739800 52 18341892948806046596
15347591 1 18339359648667268413
15927050 60 18341893047854298758
18393751 57 18191583262574726916
18608769 82 18271246152887845265
19053607 189 18114473288011224564
19319366 153 18343017813599306630
20554085 129 18131061680658924834
21033648 29 18338514253328488884
21049683 118 18126829716264680722
21703447 108 18262518083141069818
23559900 14 18122340186053372371
23569914 2 17682355283656586780
244849 19 17897189968823962360
249057 3 9511469909556260973
249999 5 18410293576260735286
4144715 1 18188498956259557073
4149490 64 18261118456537119075
5104073 3 18263935345577188105
5109719 28 18341620338826074816
563151 74 18409163286285348108
57634706 280 18058447780670778376
6371380 46 18412834604010108068
6695519 79 18197806442315916778
6697151 62 17686878541427508342
9981440 41 18335987566515907994

> <PUBCHEM_SHAPE_MULTIPOLES>
716.02
21.97
6.22
1.34
4.11
6.52
-0.02
-16.09
3.74
-10.87
0.98
-0.74
0.01
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1504.036

> <PUBCHEM_SHAPE_VOLUME>
406.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
