40645513
  -OEChem-04192418103D

 71 74  0     1  0  0  0  0  0999 V2000
   -0.9513    2.9742    0.1062 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -0.3690   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    1.1963    2.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    1.5433   -2.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386    0.6483   -1.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -1.6094   -1.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    0.6238    1.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -1.1669    1.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -0.5299    1.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -1.8945    2.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -1.7366    2.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -2.1877   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287   -2.5275   -3.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -3.5410   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -3.8756   -2.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   -4.5437   -2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -0.3158    0.9897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4948   -0.7362   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -1.5388    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    1.9811    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313   -1.1697    3.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.3561    2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    2.5985    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.0700    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    3.0689   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    2.7011    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    3.6418   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    3.2742   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252    3.7446   -1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -0.9168    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -0.5136    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.3280   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982   -0.9624    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    0.7209   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -0.5695    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2187    0.2722   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    1.9564   -2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849    0.1453   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -1.4840   -2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -2.6417   -4.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -1.7684   -3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   -3.5824   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -3.7783   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105   -4.4871   -3.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133   -3.7316   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -4.7712   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -5.4875   -2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770   -1.8570   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    0.1438    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -2.1817    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -2.2032    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    2.6325    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706    1.9104    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863   -0.6149    3.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152   -0.5608    2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   -2.0757    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -1.6040    3.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -1.6744    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039    2.3423    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    4.0075   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924    3.3545   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442    4.1906   -2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    0.6571   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213   -1.6189    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804   -0.9566    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    2.6042   -3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    2.5591   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    1.1069   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    0.5445   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350   -0.9463   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    0.5051    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  2  0  0  0  0
  4 34  1  0  0  0  0
  4 37  1  0  0  0  0
  5 36  1  0  0  0  0
  5 38  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 48  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  2  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 64  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 35 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40645513

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
89
105
116
95
83
40
20
22
86
34
92
94
33
73
46
17
91
57
35
43
90
102
79
96
59
70
15
25
115
109
110
84
56
6
10
85
67
66
98
31
118
51
120
82
14
54
52
36
58
103
4
5
76
27
63
87
62
18
114
97
42
55
111
41
93
7
49
78
75
100
26
74
2
60
81
28
53
69
9
24
80
99
11
21
29
77
88
44
48
104
38
37
12
23
119
8
106
65
47
13
108
68
50
107
30
117
16
32
64
61
1
72
45
112
39
71
19
113
101

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.19
10 -0.42
11 -0.23
12 0.3
17 0.36
18 0.57
2 -0.57
20 0.44
22 0.57
23 -0.14
24 0.32
25 0.19
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.46
31 0.05
32 -0.15
33 -0.15
34 0.08
35 -0.15
36 0.08
37 0.28
38 0.28
4 -0.36
48 0.37
5 -0.36
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.66
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 9 11 30 cation
5 12 13 14 15 16 rings
5 8 9 10 11 30 rings
6 23 25 26 27 28 29 rings
6 31 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
026C338900000003

> <PUBCHEM_MMFF94_ENERGY>
114.3524

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.826

> <PUBCHEM_SHAPE_FINGERPRINT>
11477941 20 18335983168147980844
11621639 254 18190470556907124804
12633046 712 16558745762849815032
13690498 29 18342454880719888883
13692115 46 17846233141822806517
13911987 19 18056185887716290761
14092694 8 18127151834020885108
14114206 34 18264193880886365683
14856354 85 18042990807152417155
15064981 113 17841143356210558748
15444296 8 18336270162806656583
19309040 13 18042682797777781327
21223535 225 18113621154136307844
21716022 299 17691963087548511215
3388396 114 17830181555799448740
44249763 50 18341597219054147720
497634 4 17240489125879460627
508180 173 14568383236792072922
5951187 136 16529177352801885829

> <PUBCHEM_SHAPE_MULTIPOLES>
721.39
15.7
5.01
3.68
37.28
0.92
-0.64
-1.69
7.57
-11.57
4.97
-2.51
1.73
-3.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1534.298

> <PUBCHEM_SHAPE_VOLUME>
405

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$