16746141
  -OEChem-05142413543D

 73 77  0     0  0  0  0  0  0999 V2000
   -4.6700   -3.9838   -1.3335 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2858   -2.7335   -0.6052 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197   -2.5530   -2.6675 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.5583    0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    1.4191    0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499    1.1278   -0.4767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5727    2.2969    1.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -1.4810    0.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -0.7155    0.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1054    2.2246   -2.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9128    0.4976    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5407    1.8816   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4808    1.5448    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1098    2.9279   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111    0.1278   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1134    3.2958    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -0.3159   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2910    4.0304    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -1.6666   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    0.6464   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -2.0550   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.2581   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -1.0926   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -2.7144   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -0.6642    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -1.3765    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -1.3897    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.7203    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743    1.4622   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -2.7156    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161    1.0291    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -2.7022    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153    1.8513   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -3.3719    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    0.6042    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    1.6155   -2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184    1.0008    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292    1.8286    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    2.0856   -2.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -3.4572    1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539    1.3947    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0840   -0.0099    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6796   -0.2617    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3423    1.2069   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1667    2.4045   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8541    1.0253    2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6775    2.2190    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500    3.6940    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9344    3.4141   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -0.6874   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927    0.5689   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3496    4.0197    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4709    2.7921    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8148    4.5992    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0156    3.3373    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9810    4.7530    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    1.7055   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -3.1061   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    1.0618    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -2.4803    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    0.3012    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -3.2415    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -1.2510    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -4.4021    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677    1.4048   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    0.6736    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0066    2.5535   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6688    2.1355    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370    2.3328   -4.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -4.4827    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -3.5236    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351   -2.9637    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6587    1.3659    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  2  0  0  0  0
  5 35  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 60  1  0  0  0  0
  9 27  1  0  0  0  0
  9 35  1  0  0  0  0
  9 63  1  0  0  0  0
 10 33  1  0  0  0  0
 10 39  1  0  0  0  0
 10 67  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 57  1  0  0  0  0
 21 23  2  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 61  1  0  0  0  0
 29 31  2  0  0  0  0
 29 33  1  0  0  0  0
 29 36  1  0  0  0  0
 30 34  1  0  0  0  0
 30 40  1  0  0  0  0
 31 35  1  0  0  0  0
 31 37  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 38  2  0  0  0  0
 34 64  1  0  0  0  0
 36 39  2  0  0  0  0
 36 65  1  0  0  0  0
 37 41  2  0  0  0  0
 37 66  1  0  0  0  0
 38 41  1  0  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
 41 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16746141

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.34
10 0.03
11 0.27
12 0.27
13 0.27
14 0.27
15 0.41
16 0.27
17 -0.14
19 -0.14
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 0.12
24 1.16
25 0.54
26 0.09
27 0.12
28 -0.15
3 -0.34
30 -0.14
31 0.09
32 -0.15
33 -0.15
34 -0.15
35 0.54
36 -0.15
37 -0.15
38 -0.15
39 -0.3
4 -0.57
40 0.14
41 -0.15
5 -0.57
57 0.15
58 0.15
59 0.15
6 -0.81
60 0.37
61 0.15
62 0.15
63 0.37
64 0.15
65 0.15
66 0.15
67 0.27
68 0.15
69 0.15
7 -0.81
73 0.15
8 -0.55
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 cation
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 cation
1 8 donor
1 9 donor
5 10 29 33 36 39 rings
6 17 19 20 21 22 23 rings
6 26 27 28 30 32 34 rings
6 29 31 33 37 38 41 rings
6 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00FF869D00000005

> <PUBCHEM_MMFF94_ENERGY>
111.9964

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.066

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 47 15719665473590648584
12013929 112 17274831215894753012
12125137 17 18186527613357331324
12133447 93 18060134371146044928
12144603 126 18410576167280187433
12539765 74 18409453592279717870
12592606 108 10592044670047095304
14359421 15 8718241523098031937
14394314 77 18409726270656815193
150020 25 17132119065460415476
15064986 266 18335140895271342771
15198563 99 16487266460605314008
15400415 2 18336248098742667883
15554971 5 18338500993698647218
1577012 14 18411409614078667010
15773879 343 18410856533955538577
16992752 21 18267296720365251959
1754908 1 14273735153166503020
18393751 57 16877657972710689962
19302320 297 17385445441099801108
23522609 53 18410859837158999899
23576562 1 16915638479935780593
24204213 265 13758064191344466520
24771293 8 18040711498325999078
3711267 37 18411143553982805072
3986486 107 18270971241270042372
4073 2 17967529081980930099
4169191 19 17894903057547546215
44880568 143 18058447780523526656
5470011 282 15769499841824007496
57303763 39 10881399826016432960
5937810 71 18342737437949386185
6204607 403 18334023812832398484

> <PUBCHEM_SHAPE_MULTIPOLES>
785.3
38.15
4.59
2.18
3.8
1.81
-0.81
-44.72
1.95
4.35
0.54
-0.6
-0.43
-10.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1713.097

> <PUBCHEM_SHAPE_VOLUME>
428.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$