10140
  -OEChem-06042102333D

 76 79  0     1  0  0  0  0  0999 V2000
   -0.5355    1.7195    0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -0.5866   -2.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2073    2.9778   -1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    1.3980   -1.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -1.0986   -0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -0.1153   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853    1.1096    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -0.7199    0.8487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9627   -0.9560   -0.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4527   -1.2596   -0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1098   -0.0534    0.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6461   -0.2984    0.7690 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2350   -0.5335    0.2604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7899    0.5038    1.5692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3106    0.3462    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -0.5904   -0.5907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1119   -1.9881   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.5852   -1.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3349   -1.6361   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955   -1.7386   -1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    0.9201    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -1.9351    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -0.5694    1.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5189    0.6680   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670   -1.4974    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4483    2.1495    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927    1.8188   -0.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7615   -0.3721    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    0.5070    2.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    0.9895   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    1.1883   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    1.2693   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723   -0.0317   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -0.0306   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -2.1541    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.8198   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    0.4283   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.6322    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768   -0.3959    2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980    1.2991    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883   -0.9239   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -3.0093   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.9337   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -2.5252   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944   -1.2746   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -2.5335   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855   -2.6814   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790   -1.8317   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    1.1898    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    0.6323    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -1.7196    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.2161    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -2.8286    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.5458    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    1.0321   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090    0.4267   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807   -1.2870    2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -2.4199    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -1.7121    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    2.5598    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    2.9474    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2333    1.5532   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    2.4476    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -1.1649   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -0.5127    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    0.2612   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.7070    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    1.4608    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139    0.1682    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6572    3.6849   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    1.8137    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.1006   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    0.9731    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.6866    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    1.9551   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -1.9320   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 63  1  0  0  0  0
  2 18  1  0  0  0  0
  2 66  1  0  0  0  0
  3 27  1  0  0  0  0
  3 70  1  0  0  0  0
  4 31  2  0  0  0  0
  5 33  1  0  0  0  0
  5 76  1  0  0  0  0
  6 33  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 73  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 33  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10140

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
11
7
2
4
13
15
17
5
14
12
10
8
6
16
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
14 0.28
18 0.28
2 -0.68
27 0.28
3 -0.68
30 0.06
31 0.57
32 0.36
33 0.66
4 -0.57
5 -0.65
6 -0.57
63 0.4
66 0.4
7 -0.73
70 0.4
73 0.37
76 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 5 6 33 anion
5 8 9 13 17 19 rings
6 10 11 12 16 18 20 rings
6 12 16 21 24 26 27 rings
6 8 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000279C00000003

> <PUBCHEM_MMFF94_ENERGY>
112.8595

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13623524653934070308
10577160 183 18059570248814744838
10670039 82 17989487407429609969
10674148 151 14620799293346877411
11135926 11 17632303354069754471
11273773 118 18412830183549717795
12236239 1 18412263952304702970
13690498 29 17487888124464580631
13782708 43 12823297888147548796
13914758 101 18411699885897031422
14251752 14 18131913763062038210
14251764 18 11097857393803382642
14294032 229 18200316490271705440
14849402 71 12324539653187646158
14856354 85 18335419127652875887
15183329 4 17847062186290331114
15728490 51 9295285046047685116
1577012 14 18186514398148299056
17349148 13 9367059021677200027
17780758 139 10665223744686679231
18603816 31 12535339152130515261
19958102 18 16988572285977391252
20567600 247 12967131601051658572
21267235 1 17203045309352082431
21756936 100 18261109707535353075
21792961 116 18060419127589085071
22122407 14 17749681769506889956
22393880 68 17346024667255734615
23559900 14 16415191325688450138
23569914 152 15263141489222012653
23576562 1 18199455739653597949
2838139 119 18260268589835683356
392239 28 15502374539068135189
4058900 60 18410858724567785139
4093350 32 17531242817388592730
4098825 35 18335979788335552262
4173938 77 18042973253669083532
437815 12 15195570112925022136
5104073 3 13696411228242367121
59755656 520 18040436629019954962
6086070 43 17489294304697949802
6201320 215 18189323586287263012
6608658 132 18272091552528296753
9953998 17 12035724293630563927

> <PUBCHEM_SHAPE_MULTIPOLES>
638.93
21.44
2.15
1.99
45.85
0.15
0.09
7.41
-8.59
-2.65
-0.63
-1.79
0.14
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1333.965

> <PUBCHEM_SHAPE_VOLUME>
357.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
