15429212
  -OEChem-06192615443D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.3779   -1.7063    0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -2.4181   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    2.6479   -0.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    0.1175    0.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    1.1531   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    0.5250   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    0.5512    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    0.7213    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    1.5102   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    2.4419   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.7213    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428    1.2594    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -0.9864    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -0.0099    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    0.3599    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    0.6390   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -2.5213   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -3.5631   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.5373   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412    0.9881   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.2626    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.7945    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    3.2320   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    3.5103   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154    2.0190    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -1.9641    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -0.2372    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -0.0492    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    1.4278    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   -0.1475    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    0.3129   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    1.7344   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    0.2367   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -3.0806   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -4.1717   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -4.2120    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15429212

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 -0.3
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 0.27
17 0.66
18 0.06
2 -0.57
23 0.15
24 0.27
25 0.15
26 0.15
27 0.15
3 0.03
4 -0.81
5 -0.18
6 0.18
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
5 3 5 7 9 10 rings
6 7 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00EB6E5C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.5636

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18115889442145137337
1100329 8 14809374775368034112
11132069 177 18336270059046699369
11680986 33 17975141946267726033
12035759 4 18198596965649089591
12553582 1 18191303991079158534
12633257 1 18130216173027957600
13004483 165 17409905347900155910
13140716 1 18264787617423489681
14178342 30 18268453294711341713
15006816 218 18266743480762453046
15042514 8 18336267949964796378
15309172 13 18412827975419777360
15669948 3 18335140951157911276
16945 1 18262255360445033177
20028762 73 17985275307639372567
20510252 161 18341619187448149024
20645476 183 17243042268892856910
20871998 184 18408041801346363876
20905425 154 18120665629812815935
22182313 1 17753903710080299245
23402539 116 18341603858851586333
23559900 14 18264499377825347476
23728640 28 18338233881356104426
257057 1 17478035524614995487
2748010 2 17755876216618092421
3250762 1 17832429691799580157
34934 24 17973454487650208468
4072396 5 18260828177119563449
43471831 8 18335423413375895242
465052 167 17750816513267613291
4663303 62 17982170011332937623
5265222 85 18339659897357753670
69090 78 18342735238714698744
7364860 26 17909549458746268551
81228 2 17981587566665605434
84936 31 17200221535125509790
90525 40 18334581260720495292
9862522 239 18263346023912684732

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
6.42
3.25
1.18
6.62
2.51
-0.09
-2.1
-2.59
-0.88
1.27
0.5
0.14
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.06

> <PUBCHEM_SHAPE_VOLUME>
197.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
