69571846
  -OEChem-04232423073D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.3950   -2.3045    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542    2.1809    1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -0.7890   -0.6515 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7129    1.1552   -1.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588   -0.0654    0.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -1.1665   -0.8379 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373    0.1549   -0.8136 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.1088    1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -0.0401    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -1.2555    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.1331    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -0.0337   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -1.0778    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    1.0621    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    1.0919   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.0132    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    1.1268   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    0.0892   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -0.1395   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.0353    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    0.7179    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -1.9429    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.8845    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -1.9940   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    1.9990   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -1.8399    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    2.0016   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.4045   -3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575    0.8026   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323   -0.9100   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
69571846

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
4
8
3
5
7
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.69
11 0.62
12 -0.03
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.13
19 0.14
2 -0.57
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.52
4 -0.52
5 -0.42
6 -0.54
7 0.91
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0425950600000001

> <PUBCHEM_MMFF94_ENERGY>
45.5126

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17313098661616214781
11543360 7 17917719015304565264
12363563 72 16128376003557857872
13296908 3 15841546366617994320
13764800 53 14273736214202311865
14251764 30 18052263087995313695
14341114 176 10375876294464028430
14341114 328 8502364572579608614
15209294 21 11314029080062429660
16752209 62 18131341986697921491
17780758 139 10519164559817761750
17870717 6 17560812008409036661
1813 80 13110692682970548784
18186145 218 17240777185388851186
19784866 240 15554448539446722877
19784866 34 16732982050768018624
19862831 5 18334852831254682057
200 152 15267339626236860151
20112054 13 15285358413960319050
20645476 183 18260259768136485043
20871999 31 18202567271618114264
21618674 25 14562800011846923233
21637258 2 14692275280045503589
231179 274 16587744231144785768
23402539 116 18273215270622829217
23402655 69 18040991817455346725
23403322 49 16559033770260785887
23500284 214 14634865336409258929
23503953 91 10881405322102200919
23559900 14 17917980694608093712
23598291 2 18193552268487151826
25 1 17313383409484553610
26918003 58 13039183715096035487
27216 239 14851894685394448197
2838139 119 16661466455801361765
3082319 5 18410007732394559657
4028521 119 17675921001802439141
56616090 284 18201430424462334343
633830 44 17751080202526197073
76465 3 15913329078781292350

> <PUBCHEM_SHAPE_MULTIPOLES>
352.59
9.58
1.66
1.55
4.06
0.22
0.02
-1.99
6.38
-0.09
-0.14
-1.01
-0.24
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.821

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$