68724765
  -OEChem-05062413033D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.0620   -2.5236    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    1.2791   -0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    1.5971    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.3389   -0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -0.2937    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    1.0921    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.1474   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.7522   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -1.1789    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -0.6777   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    1.9950    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    1.5189    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    0.8058   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818   -1.4874   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.7647   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584    0.5818   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -1.8249   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    3.0673    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    2.2549    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    2.6061    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681   -1.2947    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -2.5655   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -1.2126   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -1.9812   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -2.2330   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -2.2518    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179    0.0528   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    1.1973    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.2290   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774   -3.0449    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68724765

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.12
11 -0.15
12 -0.15
13 0.62
14 0.14
15 0.37
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.37
3 -0.55
30 0.45
4 -0.84
5 0.03
6 0.12
7 0.1
8 -0.15
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 donor
1 4 cation
6 3 5 6 9 10 13 rings
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0418A81D00000001

> <PUBCHEM_MMFF94_ENERGY>
56.9321

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341324526953111183
10608611 8 18340201994052825704
10616163 171 18339928224606257262
10967382 1 18266459806398359978
11132069 177 18410570661036824104
12032990 46 18411141333230615274
13140716 1 18411989061502489601
13221675 6 18408884031590171706
13380535 76 18341613685357217671
13690532 89 18410291397857390571
14115302 16 18187939369265041500
14144814 61 18410292510433346402
15196674 1 18410856546966020686
15375358 24 18343863320971329982
15375462 189 18113615651518109266
15442244 35 18411138047522520648
15536298 74 18270680982262349520
16945 1 18122343755282055913
17804303 29 18413674625285419308
18186145 218 17603301544617079158
18522853 276 18341332270583785193
200 152 17989198270589484463
20510252 161 18272371949177422440
21029758 11 18343295994145930449
21267235 1 18338244854786457798
21501502 16 18339083807954550597
21501925 9 18339354266545686944
221490 88 18191592054124238243
2334 1 18338799026227457833
23402539 116 18342449335616163190
23463225 33 18409731746713081318
23559900 14 18341891862658615050
2748010 2 18410007775835018333
335352 9 18266458711186831765
34934 24 18410848876560475530
43471831 8 18261951843142837027
474 4 16879640499686961284
5104073 3 18411136926799859890
54173680 148 18192714672708221875
69090 78 18413102849073802639
7364860 26 18197216077797292616
8809292 202 18335424573101259827
9709674 26 18411987978949476982

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
7.45
2.2
0.59
2.57
0.3
0
1.19
0.15
-0.39
-0.02
0.02
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.069

> <PUBCHEM_SHAPE_VOLUME>
171.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$