69981325
  -OEChem-05072416113D

 31 32  0     0  0  0  0  0  0999 V2000
   -4.4295   -1.0048    0.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    2.5359    0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.9398   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    0.4984    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   -0.3498    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    0.7124   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    1.6471   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883   -0.1280    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   -0.7779    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -1.6261    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.8403    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -1.1535   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    1.1118    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    1.6277   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.3260    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -0.9394   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    0.3004   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    1.7105   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    1.6379    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    2.5988   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -2.4769    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -2.8382    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -2.1207   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    1.9215    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    1.6659   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    2.4944   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    0.7259   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    0.4673   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -1.9458    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    3.1275    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -2.7271   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69981325

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.08
16 0.08
17 -0.15
18 0.15
2 -0.53
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
4 -0.14
6 -0.15
7 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 14 hydrophobe
1 2 donor
1 3 donor
6 4 5 6 9 10 11 rings
6 8 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
25

> <PUBCHEM_CONFORMER_ID>
042BD48D00000002

> <PUBCHEM_MMFF94_ENERGY>
49.5606

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18113890534010605957
10608611 8 18410854395092589888
10646746 165 18261108577863819972
10922523 26 18409452513419252798
1100329 8 16752405683396583240
11405975 8 18410293575379403833
11471102 20 18343017753590498780
11543360 7 17417796362421490053
12173636 292 18261386720483927629
12403259 415 18334860502499120693
12500047 106 18261109660137666822
12507560 40 18410575106185505148
12916754 54 18272096010772356107
13081056 2 18409732872042024593
13134695 92 17417521428859410272
13296908 3 18412547612823583619
13544592 145 18336548201128548110
14178342 30 17531242928366671770
14866123 147 16902162496190562914
15196674 1 18410577279396661473
15219456 202 18412545431101490584
15442244 35 18271253703329341656
15536298 74 18413110580141516498
17804303 29 18337117769626806230
18186145 218 18337110072987266041
19026448 4 18409167714127266453
19433438 15 16702306711308525609
200 152 17418088785111413479
20510252 161 18410857689833568769
20645477 56 18334859441599916105
20645477 70 18060425707315270590
20681677 76 18412822520853418429
21065201 7 17967532376177874659
221490 88 18340216279562393114
22943178 12 18410294735004853146
23402539 116 18409439272013941420
23402655 69 18272367551220568884
23557571 272 18186801413037144509
23559900 14 18341611474108436626
25 1 18192711151040189237
2748010 2 18410016558526017955
3004659 81 18043543720590505318
335352 9 18267026042075466718
3545911 37 18340209686571134064
4028521 119 18334569114843327597
4214541 1 18410295800182986323
495365 180 17987782073489833184
5104073 3 18409451383800611345
5281201 14 18411143536575251164
6049 1 18336281122671223490
633830 44 18341605967728209309
69090 78 18342739658605798607
7364860 26 18272375304216559362
77779 3 18412831295571720563
93112 12 18411983533399252022
9709674 26 18338802315750699282

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
8.69
2.22
0.88
0.38
0.31
0.19
1.58
1.44
-0.21
-0.06
0.24
0.13
1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.369

> <PUBCHEM_SHAPE_VOLUME>
183.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$