53440764
  -OEChem-05082410013D

 32 32  0     1  0  0  0  0  0999 V2000
    0.9207    2.4884   -0.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    2.6260   -0.9981 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0639    2.6613    1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -3.2311    1.1695 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4892   -3.2656   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    2.1661    0.0534 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1392   -2.6834    0.0446 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7505    0.3130   -0.4879 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2549    0.1268   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -0.2820    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -0.2826   -1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    1.2279   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -1.1649   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    1.0372   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -0.2547    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -1.3558   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.3359    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.4625    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    1.3828   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -0.1139    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.3684    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -1.3717   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    0.1366   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -0.0570   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -2.0293   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    0.1054    2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -0.0580    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.4239    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.0031    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121   -0.0177   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698   -1.5090    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    3.1582   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
53440764

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
11
5
10
6
4
7
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
12 0.08
13 -0.15
14 0.13
15 -0.14
16 0.13
18 0.14
2 -0.52
25 0.15
3 -0.52
32 0.45
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
032F70FC00000001

> <PUBCHEM_MMFF94_ENERGY>
59.2744

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.909

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18339633439799657130
12553582 1 17977110381150895958
13083527 12 16903247164010372170
13140716 1 18194405725728128539
13538477 17 18114183085691862574
14022347 108 18118705415271080523
14178342 30 18196374706441182865
14817 1 14215158306113551810
15309172 13 18192443973588127048
15669948 3 18335145327555428222
16752209 62 18334852801358774511
16945 1 18410296942607461278
19049666 15 17916873417753182058
19591789 44 18050870835221494175
20510252 161 18343585126891074624
20645476 183 17823718407344011110
20645477 70 16611106984735277215
20711985 344 18337403750040119150
21524375 3 18195245507830216327
21731228 192 18266739069572291826
22112679 90 18051980508472698331
23184049 29 18265329702061348016
232386 152 18188482592687035426
2334 1 17762343908514925423
23388829 49 17191212549306226494
23402539 116 18341877611303175007
23419403 2 17043394132942989429
23493267 7 17099775667834673728
23557571 272 18198060477067734390
23559900 14 18199762341417767558
23598291 2 17241056401091510052
23598294 1 18261689094470923936
257057 1 17907843351612723599
2748010 2 18194693561604080495
3071541 236 18335972108401101490
458136 41 17690870881048487169
58807428 26 18048589331287097506
6338986 31 17908689971435005550
7364860 26 17045151247076609767
77492 1 17603309232925017684
81228 2 18339646736369721427
84936 182 17407382646892228337
88987 49 18409729556601650292

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
4.89
3.37
1.31
3.33
0.93
-0.19
-0.45
-0.54
-3.59
-0.05
1.2
0.05
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.276

> <PUBCHEM_SHAPE_VOLUME>
190.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$