128210
  -OEChem-03232316463D

 68 72  0     1  0  0  0  0  0999 V2000
   -6.9193    1.1459   -0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -1.4320   -1.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -3.7588    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    0.4955    0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -1.4649   -1.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456    1.2230   -1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527    2.4899    0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    2.8293    2.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.8907    0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.0702   -0.9849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5784   -1.3780   -0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3903    1.0603   -0.1587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8205    0.6411    0.3074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2127   -1.5857    0.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8247   -1.6469    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545   -0.8792    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    0.2845   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    2.3792   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.0960   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    0.2867   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083    1.3133   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293    2.1905   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -3.1117    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    1.2312    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -0.8403    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -3.5201    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -1.8111   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -3.0964    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -0.6684   -0.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2700   -0.2752   -1.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2566    0.6620   -0.6322 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5333    1.8123    0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3766    1.2892    0.9114 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5080    2.4103    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.3005   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -2.1637   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    1.2825    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -1.3849    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455   -2.7213    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194   -1.2102   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135   -1.1485    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    1.2445   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.4574   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    2.6866   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    3.1895   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.0291    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    0.6010   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    1.6590   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    3.1399   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -3.6781    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -3.4276    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    0.8373    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    2.3233    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772    0.9953    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.8382    2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    0.2056    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -1.3089    2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -4.6109    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -3.0845    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -1.2877    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    0.1925   -2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812    0.1114    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    2.5356   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.7083    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145   -1.2158   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.4952   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    3.2598    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    3.5671    2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 28  2  0  0  0  0
  4 29  1  0  0  0  0
  4 33  1  0  0  0  0
  5 30  1  0  0  0  0
  5 65  1  0  0  0  0
  6 31  1  0  0  0  0
  6 66  1  0  0  0  0
  7 32  1  0  0  0  0
  7 67  1  0  0  0  0
  8 34  1  0  0  0  0
  8 68  1  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 32 33  1  0  0  0  0
 32 63  1  0  0  0  0
 33 34  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128210

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
13 0.06
14 0.14
19 -0.28
2 -0.36
20 0.14
21 0.45
22 0.06
26 0.06
27 0.09
28 0.49
29 0.56
3 -0.57
30 0.28
31 0.28
32 0.28
33 0.34
34 0.66
4 -0.56
5 -0.68
6 -0.68
65 0.4
66 0.4
67 0.4
68 0.5
7 -0.68
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 8 9 34 anion
5 12 13 18 21 22 rings
6 10 11 12 13 15 16 rings
6 10 11 14 17 19 20 rings
6 14 19 23 26 27 28 rings
6 4 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0001F4D200000001

> <PUBCHEM_MMFF94_ENERGY>
106.0047

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17604710126165222187
10165383 225 18260271832820328630
11331351 85 17546987655646397738
11578080 2 18409737236140410515
11595378 159 16805314475167914301
12166972 35 14764627521007745056
12403259 415 18411142475618017563
12422481 6 17313095307199432975
12769317 202 18413105043891781298
131258 43 17693663619958535190
13402501 40 18411419535527045236
13583140 156 18413389826547236935
13726171 33 17974583682535951764
14068700 675 12823305589572250848
14279260 333 18057609759858826750
14347329 18 18187654651846751236
14790565 3 18114475559736875644
14840074 17 11169923791917827096
15183329 4 17846502521538797188
15238133 3 18334849550838749488
15351339 4 18268145358050925360
18608769 82 18260840327830132603
21033648 29 18338510966997538264
21223535 225 17417545622088637144
21279426 13 18411990135207331774
22122407 14 17983025453756875321
22393880 68 18342454867624178863
23559900 14 18408324397668326085
25222932 49 15286228188431023849
3298306 158 18411414024951674442
4093350 32 17489872605582041549
508706 21 18264767842702676186
5104073 3 17896608293504265779
5252454 2 18334851718942827998
5265222 85 18044672012519039444
59755656 215 18409163299428842373
6086070 43 18343860009040355179
7808743 9 18114468975900001180
9777508 108 18264488566744433739
9981440 41 18041001760558280451

> <PUBCHEM_SHAPE_MULTIPOLES>
646.88
13.54
3.88
1.73
2.12
1.95
0.44
-9.97
-3.05
-1.84
1.4
-0.63
-0.75
2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1396.883

> <PUBCHEM_SHAPE_VOLUME>
348.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$