68972113
  -OEChem-04242420063D

 33 34  0     0  0  0  0  0  0999 V2000
   -2.6702   -0.3519    0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.3355   -0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -2.2985    0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    1.0233   -0.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.7709    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    0.2738    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446   -0.1715   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -0.1016    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    0.1815    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    1.2776   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -0.6375    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    1.5433    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    2.0923   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2141   -1.2268   -0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -0.8964    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    1.7741   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -0.2924   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -1.0828   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -1.2206    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.5897   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.6980   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    1.0696    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510    0.6199    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    0.2895   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -1.6996    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    2.2185    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    3.1586   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211   -1.6883    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983   -0.7755   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8493   -2.0156   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -1.9618    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    2.8267   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   -0.8792   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68972113

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
44
54
17
15
41
25
6
11
28
39
32
21
16
33
30
36
22
27
19
43
20
48
5
14
10
2
26
53
4
37
9
45
55
40
23
42
31
13
12
29
24
7
38
35
18
49
52
34
3
46
51
47
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
11 -0.15
12 -0.15
13 -0.15
15 -0.15
16 0.16
17 0.4
18 0.63
2 -0.65
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.15
32 0.15
33 0.5
4 -0.62
6 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 18 anion
6 4 8 10 15 16 17 rings
6 8 9 10 11 12 13 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>
041C6E5100000001

> <PUBCHEM_MMFF94_ENERGY>
49.2288

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.696

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18412822490767464222
106641 1 17131825487423996898
10693767 8 18337381665334769939
11471102 20 18334297599394694232
11724838 91 9439395836045199593
11806522 49 18408609132640972848
12236239 1 18060421326743741625
12555020 224 18335420184351941763
12670543 26 18113333086068052445
12916748 109 7997976790555521363
13533116 47 18201438099035921552
13668630 136 18202848760023351463
13690532 89 18411140220797065035
13760787 5 18261407653885743081
13862211 1 18411135805534196746
14251740 57 17274270409631367622
14576447 43 18410009918517296842
14911166 2 18113620092667254299
15048467 5 11025797600367815111
15183329 4 18261947467572780469
15188451 53 15410598342890824237
15196674 1 18409170978381968000
15242439 84 17676488363209356947
15475509 35 14907638756802526820
17834072 8 17894629266783908951
18222031 100 18412259532229402555
19784866 140 18260263023810807659
19784866 240 18273218599554468183
200 152 18343301444490869737
20028762 73 18202844344317507991
20612939 158 18260271888497089301
20645477 70 18408323289155105375
21267235 1 18411708681589289363
212847 35 11458420254178200351
21521239 73 18338227263370754599
21637258 2 17704062998216354527
22079108 93 15913315897674483682
221357 26 18260258656108993477
221490 88 18117569645692649579
22956985 138 17057828216629176615
23402539 116 18342738477510637881
23559900 14 18187929529178565625
25147074 1 18269574800392562209
2871803 45 18113899342576624992
293599 30 8286197249463982539
29717793 49 18343867714754606925
3004659 81 18260827107324527451
3009799 131 18113051640528501657
3286 77 17846778498867633752
4047638 21 9079117760916929904
4340502 62 13902191482289930901
465052 167 18201722877085257927
5104073 3 18412832364887092688
5718773 13 18267583499404987550
76465 3 18338516331432536490

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
14.02
1.84
0.76
18.24
0.32
0
-8.19
4.1
-1.46
0.1
0.41
-0.03
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.208

> <PUBCHEM_SHAPE_VOLUME>
194.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$