93040
  -OEChem-05102418223D

 27 28  0     1  0  0  0  0  0999 V2000
    2.7488   -0.3572    0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    1.2720    0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.6631   -0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.3858    0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    1.6876    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.0068   -0.4385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2358    0.8689    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -0.5226    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    1.7140   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    1.4670    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -1.1779    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -1.3073   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    0.6841    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -0.6999   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322    0.4133   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    2.7092   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    1.7320    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    0.9767   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    1.7024    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    1.1980   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812    2.7524   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    2.5452    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -1.3583   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -2.9610   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215   -0.1039   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241    1.0483   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -0.2806    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93040

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.63
12 0.08
13 0.08
14 -0.15
15 0.28
2 -0.36
22 0.15
23 0.15
24 0.45
3 -0.53
4 -0.57
5 0.14
6 0.28
7 -0.14
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 acceptor
6 1 5 6 7 8 11 rings
6 7 8 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13

> <PUBCHEM_CONFORMER_ID>
00016B7000000001

> <PUBCHEM_MMFF94_ENERGY>
51.9394

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18262515892966302693
10967382 1 18410855438658619569
10980938 120 18410292488747526297
11471102 20 18410571773412339221
11680986 33 18335994098665662954
12644460 14 18261117322364481256
13140716 1 18266732670277021888
13380535 21 18409737286920368667
13380535 76 18410291432248894402
13897977 150 18410291423790874101
14251717 144 18339636742444839455
14325111 11 18410575059310305353
14897335 6 18410853286985609764
15196674 1 18410856585414881111
15219456 202 18261119573359724313
15442244 35 18123751946119627393
15536298 74 18343021064815040132
15775835 57 18410296929728022508
16945 1 18339919428127658336
18186145 218 18341335474824722829
193761 8 17763180641417222953
20510252 161 17838059556453661976
20559304 39 18338514110728683714
20645476 183 17969800737475020262
20645477 70 18337666396391543311
21501502 16 18410284847958684006
22344851 262 18041844024845269540
2334 1 18411416232823437827
23402539 116 18272081742500647853
23402655 69 18342731897947963781
23463225 33 18266176132588219947
23559900 14 18200600315180809452
25 1 18409445894832581532
2748010 2 18410581699081721247
3071541 37 18335424542957321948
449060 62 18412547600160435729
528862 383 18334290920693915418
528886 8 18410852200401153504
53812653 166 18342454880530062832
63268167 104 18412547574311458929
69090 78 18411696612504340773
7364860 26 18341613660104339470

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6
2.35
0.63
2.21
1.27
0
-3
-0.57
-0.71
0.06
-0.06
-0.04
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.98

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$