6668793
  -OEChem-04192422163D

 62 66  0     1  0  0  0  0  0999 V2000
    0.4126   -0.5709   -0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    0.5079    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -2.6521   -1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    5.3994   -1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -0.4162   -1.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    1.7480   -0.9873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -0.2946   -0.5713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -3.0658    0.8793 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2892   -1.8678    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -0.5680    0.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0301   -2.8896    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -4.3774    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -1.7228   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -4.9655   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -4.9948    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    1.7433    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -1.6632   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175   -6.1708   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -6.2001    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    2.8359    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -0.1141   -2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -6.7880   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.4109   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    3.1649    1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    3.5228   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    1.9166   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    0.6273    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    4.8675   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    4.1805    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.5386   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088    3.0516    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8007    0.4406    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    5.9534   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8586    2.8471    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3472    1.5657    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -3.0829    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.8307    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -1.9710   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.4519    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -3.7491    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -4.5035   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -4.5457    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    1.6963    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    1.9572    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -6.6266   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048   -6.6804    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    0.3364   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    0.6259   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -1.0191   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -7.7258   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    2.6353    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    3.2738   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    2.4835   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    4.4259    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    5.0649   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    4.0452    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1874   -0.5509    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    6.4529    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    6.7150   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3022    3.7025    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642    1.4387    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692    6.1336   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 33  1  0  0  0  0
  4 62  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 47  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  6 53  1  0  0  0  0
  7 23  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  2  0  0  0  0
 11 40  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  2  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 29  1  0  0  0  0
 24 51  1  0  0  0  0
 25 30  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 34  1  0  0  0  0
 31 56  1  0  0  0  0
 32 35  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 35  2  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6668793

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.36
10 0.56
11 -0.29
12 -0.14
13 0.09
14 -0.15
15 -0.15
16 0.42
17 0.62
18 -0.15
19 -0.15
2 -0.56
20 -0.14
21 0.48
22 -0.15
23 0.01
24 -0.15
25 -0.15
26 -0.15
27 0.23
28 -0.14
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.42
34 -0.15
35 -0.15
4 -0.68
40 0.15
41 0.15
42 0.15
45 0.15
46 0.15
47 0.37
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.27
54 0.15
55 0.15
56 0.15
57 0.15
6 0.03
60 0.15
61 0.15
62 0.4
7 -0.57
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 donor
1 6 donor
3 6 7 23 cation
5 6 7 23 26 27 rings
6 1 8 9 10 11 13 rings
6 12 14 15 18 19 22 rings
6 20 24 25 28 29 30 rings
6 26 27 31 32 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0065C1F900000001

> <PUBCHEM_MMFF94_ENERGY>
77.3155

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.122

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 18412539899764180597
10319688 45 17185596815237747144
11331351 85 17412452546779216691
12107183 9 17973133375296029792
12539747 167 16459379233609873522
12660671 118 17986681376535811301
12988421 55 18191853720765170949
13008946 267 18271516508241654568
13540713 5 18059273411135402567
13673619 4 17607819292389527599
13757389 114 17544760487516874086
14114211 80 18193836170210380036
14675019 173 17907860596370472121
14849402 71 18339081476019423995
15021287 119 17911504416966218623
15081414 286 18195231227206817106
15980000 95 17979635637511078822
16990350 14 18412260666143064265
16992779 147 18411710859132791553
19319366 153 18342734152405081697
21716022 299 17828790355946738054
21987483 16 18408895041042454571
22311459 1 18338513045914443330
249057 25 17559090127105130285
3418910 222 17906173950356704846
3552219 110 17612044672451740446
4516262 110 18337102458659636437
57307002 103 18339085891625930955
57634706 229 18050297152066055752
58083652 198 17976522928340407767
6058803 2 18129359593504395479
6376802 90 17907306799536112972
6703917 75 18121509221630367485
9896288 288 18050289472553513811

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
16.52
12.71
1.54
34.79
2.29
-0.15
-17.78
4.71
-37.24
-0.47
1.02
0.02
-2.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1489.576

> <PUBCHEM_SHAPE_VOLUME>
367.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$