135291
  -OEChem-10101915193D

 33 35  0     0  0  0  0  0  0999 V2000
    1.1390    3.4402    1.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -3.4675   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.2313    0.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -3.0270    0.8843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    1.0657   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    1.6144   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -0.3981   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    0.7240   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -0.6716   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    1.9546   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -0.8966   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    3.1055   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    1.2480   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    1.2506   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -1.4808    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -0.0814   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -2.6410    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.4288   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -0.9367   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    2.6946   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    2.4917    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -1.9344   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    3.4187   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    3.7100   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    1.8481   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    2.3129   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -2.5448    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -0.5730   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    0.8598   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.5813   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    3.2031    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -4.0130    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -2.4070    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135291

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.28
11 -0.15
12 0.42
13 -0.29
14 -0.15
15 -0.15
16 -0.15
17 0.69
18 -0.15
19 -0.15
2 -0.57
22 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.15
31 0.4
32 0.37
33 0.37
4 -0.8
5 -0.14
6 -0.17
7 0.11
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 4 donor
6 3 5 6 7 8 9 rings
6 5 7 10 11 13 16 rings
6 8 9 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002107B00000001

> <PUBCHEM_MMFF94_ENERGY>
84.2208

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15743597100104002591
10693767 8 18057586704052830751
108231 29 18341892978575132808
10967382 1 18338235964130061767
11132069 177 18339635651106570736
11578080 2 16770694341470023283
11680986 33 18122904501679968585
13132413 78 18341613651287915477
13140716 1 18266178322857971960
13380535 76 18409167675441341055
14178342 30 17473812936724669656
14223421 5 17906173210650911720
14790565 3 18338814315842390684
15196674 1 18410011005143860365
16945 1 18194402422892924860
193761 8 17977948217273414228
19591789 44 18410013200014878631
20028762 73 18129100190296378239
20510252 161 18270397158086240704
20511035 2 17984138437831511716
20645476 183 17969242159877466710
20739085 24 18118712953023230625
20905425 154 17838334073393384022
21029758 11 18342452651357795820
21267235 1 18338526243800356743
21421861 104 17540258644567759097
21634736 98 18056178401234281911
2334 1 18410293596864867388
23402539 116 18343010074067764894
23463225 33 18335420102077123900
23558518 356 17756139347224622251
23559900 14 18341335570142282380
238 59 17756100632753387901
25 1 18335416820959571175
2748010 2 18410015437602805356
3084891 72 18339359665351375826
335352 9 17833831568924450476
34934 24 18125430917913904189
350125 39 17904493144009330537
352729 6 18409175419304143078
43471831 8 18191585242211499002
54173680 148 18191590958723396579
589210 1 17906452482298869392
7364860 26 17979634541819879055
81228 2 17611180851221588555
8809292 202 18335704995779269347
9709674 26 18341054111559398982

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
5.48
3.8
0.7
0.39
0.47
0.05
-0.5
-0.67
-0.16
0.74
0
-0.07
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.604

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$