1268276
  -OEChem-04262417533D

 36 38  0     1  0  0  0  0  0999 V2000
    0.0325   -0.6492   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    3.1769   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    2.2408   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -2.4832   -0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -0.5643   -2.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317   -0.8357    0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    0.4446    0.5198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4140    1.7450   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    0.1017    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    0.8593   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    2.0372   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -0.4196   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    1.0182   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.5433   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -0.0764   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.0347    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -1.3868   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588   -0.1092   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -0.3914   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055   -0.3496    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063   -0.5280    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131   -2.2524   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    0.5467    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    2.5766    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    1.6893   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -2.5406   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.0168   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    0.1013    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    0.0613   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -0.4547    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    2.1322   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -0.4305   -2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -0.9228   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317   -1.7388    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   -1.7333   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005   -3.2330   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  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 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1268276

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
14
7
8
4
10
11
6
13
17
2
5
18
3
15
16
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.09
11 0.42
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 0.08
22 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.36
5 -0.53
6 -0.53
7 0.42
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 10 11 12 rings
6 10 12 13 14 17 18 rings
6 9 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
76

> <PUBCHEM_CONFORMER_ID>
00135A3400000001

> <PUBCHEM_MMFF94_ENERGY>
71.8757

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18337955563755044098
10622 236 17843938520705971247
10912923 1 17632300102942632347
11471102 20 18336829783390029944
11796584 16 16515677815275700762
12107183 9 18126579911886557537
12236239 1 17917716825018625553
12403259 415 17530963583988761647
12553582 1 18337108960849634626
12596602 18 16774071865381890770
12616971 3 18131071528401878831
13009979 54 17916877815652098088
13134695 92 18410576210045328612
13140716 1 17979920741672273552
13533116 47 18271807960100170409
13544592 145 17894634764315726395
13544653 18 18335707117524872524
13760787 5 18413951693667674527
13782708 43 17749115543136662939
13862211 1 18337391535585970754
13955234 65 18340485677222904272
14386348 63 17749110023828867073
14739800 52 16629951261478564088
14767858 380 18261976067834059582
15188451 53 16630228274000012951
15196674 1 18410013204236038368
15788980 27 18343300353711419423
15961568 22 15864922087099218852
17349148 13 18060422421475326183
17357779 13 18114173129794367997
17844677 252 18409173190580067917
1813 80 18199764573687431220
18186145 218 17458063759638356729
18222031 100 18340760456229503482
200 152 18343018883082443137
20028762 73 18130786746016410678
20645477 70 18333730242809855202
21033648 29 17821998853026525909
21065198 48 18130517378752161889
21065201 7 16443343200020633457
21267235 1 18411989027000371518
21641784 216 17969243165422580116
221357 26 18260542312739069389
221490 88 18335421223475304676
22182313 1 18262216860384968684
22393880 68 17749382672579700123
22646028 1 17988924483356398003
23175994 123 18040439893215860629
23402539 116 18340206271813683970
23559900 14 17530969089757085434
25147074 1 18269293295577732312
2871803 45 18113618958811757898
314194 84 18413671313860502258
3421961 26 18410857659689637200
345986 75 18130786703324206904
34797466 226 16660656183992400151
46194498 28 17386010632144858133
465052 167 18341620321066112646
5104073 3 18342183245449983129
5281201 14 17894349990577389717
573450 72 17131836465064804883
602551 16 15267057103362021981
7471813 234 18131347518515870977
7970288 3 18338234847713891322
8863177 126 17969237774827290115
9709674 26 18115876363584456715
9971528 1 18411978074670230096

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
12.38
2.34
1.09
4.86
1.06
0.09
-7.43
0.49
-4.06
0.13
1.92
-0.17
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.856

> <PUBCHEM_SHAPE_VOLUME>
223.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$