70597320
  -OEChem-05032423163D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.7335   -2.4050    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    1.6144    0.0101 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1957    0.0715   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    0.5783    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -0.7742    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    1.3665   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.8206    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -0.2192    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -1.0775    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -0.0783   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -1.8144   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -1.5369   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    3.0091    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710   -1.0004   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    1.4457   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    1.8218   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    1.8577    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    1.8510    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196   -0.3050   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -2.8572   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -2.3825   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    3.6847    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    3.2481   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199    3.2343    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.6146   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.6197   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -1.6292    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    1.5050   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    1.9790    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    1.9767   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051   -2.4518    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  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 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70597320

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.29
11 -0.15
12 -0.15
13 0.37
14 0.37
15 0.37
18 0.15
19 0.15
2 -0.84
20 0.15
21 0.15
3 -0.84
31 0.45
4 0.1
5 0.03
6 0.51
7 -0.15
8 0.1
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04353AC800000001

> <PUBCHEM_MMFF94_ENERGY>
63.1074

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412542081290971128
10967382 1 18410573972314048005
11132069 177 18411976966489325568
12032990 46 18338240482435988426
12382932 28 18411985754108373267
13140716 1 18411141367579798073
13380535 21 18269284468955299426
13380535 76 18268145366408757239
14325111 11 18410573994126488100
14614273 12 18188767241291150269
14790565 3 15163215179908692283
15196674 1 18410574006626294117
15442244 35 18120651332283451386
15536298 74 18413671322972254044
16945 1 18338798888440240803
17804303 29 18340209596592916750
18186145 218 18202293493745024384
193761 8 17978510832240647811
20510252 161 18341896315922633344
20871998 184 18201159939937630127
21029758 11 18269267027720695485
21267235 1 18409739451578955363
21501502 16 18266736874749220010
22213442 358 18267584800330691349
2306618 200 18201444635896895145
2334 1 18194682794105270917
23402539 116 18341883087133211319
23402655 69 18269540656082534589
23463225 33 18335419032957405690
23557571 272 18272102620431326886
23559900 14 18342171147149374232
238 59 15804929026041780485
2748010 2 18268138945590768741
3312278 4 18408604768669415499
335352 9 18266740182032118428
353137 74 18263639580885528729
43471831 8 18334008363570790282
5104073 3 18411136948359085914
528886 8 18411412912787396371
54173680 148 18409450327349899627
6333449 129 18411980222084981325
7364860 26 18052819148330166158
8809292 202 18334861623084755915
9709674 26 18342461387585046326

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
6.09
2.61
0.6
4.2
0.82
0
-0.18
-0.02
-1.23
0.01
0.01
0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.812

> <PUBCHEM_SHAPE_VOLUME>
165.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$