11723962
  -OEChem-04262405403D

 36 38  0     0  0  0  0  0  0999 V2000
   -2.5743    1.5275    0.0064 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    1.6344    0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    2.3278   -1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    0.1137    3.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   -1.4041    1.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.7481    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    1.3832    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -0.0264    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    0.3209    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    0.7143   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    2.1116   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    1.7805   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -0.1736   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653   -1.0926    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    0.3670   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -1.4236    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -0.4168    2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -0.6952   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -1.1429    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -0.4988   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -2.4837   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -1.8395   -2.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -2.8319   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.5837    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    2.9551   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    2.3661   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -1.6888    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    0.9225   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -2.2506    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061   -0.9536   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -0.8930    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    0.2574   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -3.2567    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -2.1108   -2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -3.8759   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -0.3835    3.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11723962

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
5
21
19
16
22
20
8
15
10
3
2
18
9
4
6
17
7
14
13
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.45
11 -0.15
12 -0.15
13 -0.01
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.42
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.5
4 -0.65
5 -0.57
6 -0.76
7 0.2
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 17 anion
6 13 19 20 21 22 23 rings
6 7 8 9 10 11 12 rings
6 8 10 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
00B2E4BA00000001

> <PUBCHEM_MMFF94_ENERGY>
67.6176

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.774

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261107444287905066
10498660 4 15069169220898466423
11578080 2 17774439511336158776
121448 382 16660921205165554082
12202030 40 17274247500027123455
12553582 1 18198338657377787719
12596599 1 18187356653582213822
12633257 1 15697161901489319807
12714826 92 17917999407363922502
14251751 93 18187082802288348773
15209289 33 17749117689791719377
15664445 248 17120837204259778767
16752209 62 18267560495643552661
16945 1 18059292037649052352
17357779 13 16158787585050639235
18186145 218 16805323284435637602
19784866 135 18200599210703976463
20291156 8 18340207504585251814
20600515 1 17203337688812914704
20645476 183 18116423753061014997
21452121 199 17914600898642779628
21634736 98 18261394502606075612
21731516 1 18128529573282169935
22112679 90 17970323984845767920
23402539 116 17894909573856458758
23419403 2 14443914277574362579
23559900 14 17846495895158172182
23728640 28 18201440246793986463
238 59 16009568274666404078
34934 24 17969778575591887820
484985 159 16987183568295290934
5262128 65 18189608522046745702
568465 68 16558752338275972300
5845 1 11778177434619743797
633830 44 16878230757985874244
90525 40 18192144902446714509

> <PUBCHEM_SHAPE_MULTIPOLES>
448.72
6.74
2.69
2.07
3.99
0.28
-1.03
2.15
1.79
-2.31
0.76
0.15
0.23
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
978.586

> <PUBCHEM_SHAPE_VOLUME>
243.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$