2314696
  -OEChem-05062413073D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.8594    0.4297    0.8336 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   -0.0907   -1.7246 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327   -0.7570   -0.5357 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    1.0935   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -0.9646   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -1.8190    0.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.4533    0.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.2833   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    0.4296   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    0.4476    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -0.2419   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -0.6332    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    1.6439    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -0.7539    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -1.1972   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    0.4368    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.6385    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -0.7595    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3788   -0.6394   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    1.0285   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    2.3447   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.5854   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    0.6834    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    1.3724   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    2.5850    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -1.7173    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855   -2.2578    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    2.5806    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -1.7065    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483   -1.6415   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  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 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2314696

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
6
16
8
11
5
9
3
4
15
2
14
12
7
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.33
10 0.12
11 0.09
12 0.62
13 -0.15
14 -0.15
15 -0.07
16 0.1
17 -0.15
18 -0.15
19 0.91
2 -0.34
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
4 -0.36
5 -0.36
6 -0.57
7 -0.55
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 10 13 14 16 17 18 rings
6 4 5 8 9 11 15 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>
2

> <PUBCHEM_CONFORMER_ID>
002351C800000001

> <PUBCHEM_MMFF94_ENERGY>
47.2672

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18342177773555840888
10968037 39 18410295826290387179
11089746 13 14273457002283008830
117890 112 12901547944346782646
12107183 9 17544761127624783168
12236239 1 18202285783793385960
13288520 33 17775847922229462857
13533116 47 17168135694662879386
13862211 1 18411418392933557538
14123256 10 18413388756451481461
14251718 22 17846499235751262937
14528608 73 18412266146658503068
15048467 5 12251898192567726087
15196674 1 18336834091500690808
17834072 33 17989205953674229017
18769570 83 14490183891566336143
19489759 90 15357697487839702077
200 152 18343864407439923785
20281389 69 8214144045167896583
20645477 70 18339647733430193422
21054139 6 18272644666795314583
21150785 3 18201438124868905253
21236236 1 18339927022347782209
21267235 1 18336841805288139858
22224240 67 10375870788880678325
23035841 295 17132115749640064031
23402539 116 18342176640143676297
23522609 53 17915208825478719561
23559900 14 18335983180837736712
2871803 45 18260830380100039738
29717793 49 18343024363408010974
300161 21 16950280728309120074
3009799 131 17749104492016686309
34797466 226 16702027517086231424
351380 3 17917705821349570527
3545911 37 18113624486255365218
4214541 1 18336271141579008968
4325135 7 18343302565255677685
4463277 17 18411704266616266297
474229 33 18411422816781806626
5104073 3 18335709278246961720
5283173 99 17604139333960337749
59755656 215 16588020170125216074
7062679 117 18201720674009653775
7226269 152 12540690414750499359
7495541 125 17275099548608556752
9709674 26 18266471918354243698

> <PUBCHEM_SHAPE_MULTIPOLES>
357.72
15.12
1.49
0.9
0.75
0.16
0.2
-1.47
3.72
-0.52
-0.05
1.03
0
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.934

> <PUBCHEM_SHAPE_VOLUME>
206.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$