4385294
  -OEChem-04192400133D

 33 34  0     0  0  0  0  0  0999 V2000
    3.8261    1.5231    0.1334 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -0.2350   -1.3770 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -2.7144   -0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.2874    0.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.7312   -0.2129 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    1.3251    0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    0.6783    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.7441   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.4373   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990    2.7749    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.5044   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    0.7077    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -1.4097   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706   -1.9434    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    3.5396   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.8073   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -0.6156    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381    0.0214    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    0.2848   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878   -2.3034   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.8351   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    3.0390    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    3.0871    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -2.4800   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -1.1337    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -2.6309    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -2.4856    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    3.3176   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    3.2963   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.6171   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -0.9099    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547    0.2740    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    0.7578   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 13 16  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4385294

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.38
10 0.3
11 0.62
12 0.62
13 -0.11
16 -0.01
17 -0.15
18 -0.15
19 -0.11
2 -0.08
24 0.15
3 -0.57
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.5
8 0.03
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 acceptor
5 2 16 17 18 19 rings
6 5 6 7 8 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
0042EA0E00000001

> <PUBCHEM_MMFF94_ENERGY>
58.6334

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060412551951826999
10967382 1 18412263964904605556
11471102 20 18412261744385473095
116883 192 18268430127156788236
12173636 292 17186159210924115901
12236239 1 17632859724971736151
12553582 1 18340493265976539126
12644460 14 18335423499739133832
13134695 92 18408315588384284516
13140716 1 17907014337447418568
13583140 156 17169809284298475233
14178342 30 17837190938278563858
14790565 3 18121225547936739676
15042514 8 17833268619488000058
15196674 1 18412826906241971851
15219456 202 18333731338427461679
15536298 74 18202567288966762362
1601671 61 18336548325920457020
16945 1 18340487858448728343
1813 80 18200325315932866302
18186145 218 18270687574767779391
18785283 64 18189910883876736301
200 152 18060411388031286519
20645477 70 18411134727550107503
20739085 24 18338815437086648944
21029758 27 18336554832531614212
21041028 32 18340491058389735729
21267235 1 18341623572409090046
21639500 275 18341323509135279605
22182313 1 18337092494061001372
2255824 54 18340491169842152861
23175994 123 18334861563355938975
23184049 59 18342457049435676146
2334 1 17114942748066494140
23402539 116 18199457792595068406
23559900 14 18113620080083370506
25 1 18338234972050534783
2748010 2 18339916039878652676
3091708 16 9285534572178697016
34934 24 18340762758442444982
474 4 18340769355285364905
5104073 3 18412547630478538707
6049 1 17822289124075003901
7364860 26 18341896341508060808
7495541 125 18186811300505566523
81228 2 17979368455715894528
84936 182 17700692023961484201
9709674 26 18262801903565537139
9971528 1 17988924431827671342
9981440 41 17406815750032206353

> <PUBCHEM_SHAPE_MULTIPOLES>
377.01
8.18
3
0.99
4.62
1.85
0.02
-1.43
-0.86
-3.41
0.34
0.64
-0.03
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.968

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$