146153016
  -OEChem-06142410173D

 47 49  0     1  0  0  0  0  0999 V2000
    2.7306   -0.7569   -2.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663   -0.1638    0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    1.2798    1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    0.3129    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -0.3135    0.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    2.1132   -0.5129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    1.8096   -1.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.1985   -0.3407 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2057   -0.8075   -1.2623 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8586    0.4415    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -0.3320   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -0.5905   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    0.6378    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.7511    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.9313   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.5375   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    1.0587    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244   -1.1120   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    0.0874    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -0.4053   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -0.6693    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003   -1.9721    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0527   -3.0364    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    1.1324   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -1.8312   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -0.3253    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    1.4276    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495    0.4030   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -1.1640   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    0.3162   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.3733   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707    0.8056    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    1.6050    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -0.5323   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.0577   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    2.1142    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    0.5323    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620   -1.2621   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -2.0743    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972   -0.8340    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140    0.8209    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -1.3500   -3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -1.1951   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6140   -0.4784   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5764    0.1218    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -0.6379    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5426   -3.9805    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  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 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  3  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153016

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 0.3
11 0.3
12 0.27
13 0.27
14 0.57
15 0.23
16 0.06
17 0.09
18 0.28
19 0.28
2 -0.56
20 0.09
21 0.2
22 -0.2
23 -0.18
3 -0.57
4 -0.66
42 0.4
47 0.18
5 -0.81
6 -0.21
7 -0.21
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 5 cation
5 4 8 9 10 11 rings
6 2 5 12 13 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E3800000001

> <PUBCHEM_MMFF94_ENERGY>
40.2043

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 18336824282454633552
11089746 13 16588029000329965564
11646440 116 17418095433704892512
12166972 35 17312827090766036860
12236239 1 17022904532022501484
12616971 3 16200432489879689737
12730499 353 17346885533658299270
13533116 47 16371001851022250800
13673619 4 18339648945016633457
13782708 43 18408886269658640195
1420 363 17847062172999201816
146900 427 15913322498923069274
14765038 42 15554452911723560463
14848160 23 18341612594614625600
14849402 71 15266484270757619922
15183329 4 15068337908634636938
15188451 53 18113334245667284135
15461852 350 18114186332950733078
15537594 2 15913329078876198901
190975 80 17775002440226147311
19377110 9 15841556236622002722
19489759 90 18113617850652543321
21054139 6 17749106703640202307
21150785 3 17168147862131031254
21267235 1 17131839729730495318
21521721 280 16128366117350407186
21623969 137 17704078399658062519
21781051 124 18059590117539198062
220451 1 17895194346619226793
221357 26 13840259303975901054
2260408 40 16773256036269674953
2303208 19 18273221876039723287
23081809 10 16660648427481955804
23402539 116 17458062634103854197
23559900 14 17632280290306267728
23569943 247 16082754934545236280
23576562 1 12036028926834246499
23590187 135 18410859888962188955
24771293 8 14835824219706953794
249057 25 17095531699011579989
25222932 49 18341608243755466751
3178227 256 17418375818092420618
335352 9 16917342629518806556
397830 11 18268702973449256040
4073 2 18130229259481883033
4325135 7 16056588829752487244
4340502 62 18342738494859474750
465052 167 18201719531796162406
474229 33 17132106927713804740
5104073 3 17345485785908793339
5283156 175 17312822693626269443
57634706 229 9366803931239113695
59755656 215 17203327768034046892
59755656 520 18271793597977797150
6009941 240 17988371382417264497
6376802 90 18194403282482749781
7495541 125 18409451427183319745
9862886 166 18408887364917680571

> <PUBCHEM_SHAPE_MULTIPOLES>
435.8
20.2
1.87
1.57
3.97
0.69
-0.37
9.92
4.5
5.22
0.09
-1.42
0
2.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.431

> <PUBCHEM_SHAPE_VOLUME>
252.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
