16195963
  -OEChem-04272400453D

 34 36  0     0  0  0  0  0  0999 V2000
   -2.2898    3.0693    0.4541 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -0.9478   -2.1377 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509    1.2286   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.6458   -0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    3.5330   -0.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -0.6264   -0.9662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379    0.5712    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.8904    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    2.6128   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    1.3868    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.5937   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -1.5773    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    0.3346    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -2.9835   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -2.9672    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -0.2364    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -3.6703    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -0.5469    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    4.8916   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -1.1111    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -1.1227   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505    1.0819    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    0.4362   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -1.0479    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    0.6039    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -3.5308   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -3.5022    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -4.7525    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -0.3481    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    5.1087    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    5.1665   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    5.5727   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -1.4673    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238   -1.5383   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16195963

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.24
10 -0.05
11 0.19
12 -0.15
13 -0.05
14 -0.15
15 -0.15
16 0.17
17 -0.15
18 -0.15
19 0.25
2 -0.19
20 -0.14
21 0.38
22 0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.15
33 0.15
34 0.06
4 -0.5
5 -0.7
6 -0.62
7 0.07
8 0.03
9 0.64

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 donor
1 6 acceptor
3 3 5 9 cation
5 1 3 7 9 10 rings
5 6 16 18 20 21 rings
6 8 11 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00F7217B00000001

> <PUBCHEM_MMFF94_ENERGY>
64.1401

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17605541357071885077
12173636 292 17977099063917034148
12363563 72 18265889340574495702
12553582 1 18195256730722601310
12788726 201 18189072961379137770
13004483 165 18198043953870110971
13140716 1 18409730681566785216
13149001 5 18046593911241211437
14251757 5 18267884791365186964
14844126 61 18336255791318641794
15042514 8 18336835195069746779
18915476 22 17328000579294927519
20028762 73 18272375240166726149
20101258 96 18338808917595286472
20554085 129 17406798840756862160
21421861 104 17832717042507823601
21452121 199 17979622756381814954
21524375 3 17838612254188213569
21650355 55 18409727357050984408
23598288 3 18262818314202655668
23728640 28 18337951182028858403
266924 87 17760920750075550173
283562 15 18052814750384200321
3084891 72 18193270802290344409
3298306 158 17404584372983133350
43471831 8 17832989339044723569
58807428 26 17979083682368110409
7097593 13 17763762274689593211
81228 2 18269817805246442969

> <PUBCHEM_SHAPE_MULTIPOLES>
408.82
6.52
5.43
1.25
11.96
3.8
-0.17
-2.78
1.19
-5.71
-0.07
-0.1
-0.83
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.769

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$