69903451
  -OEChem-04232409393D

 42 42  0     1  0  0  0  0  0999 V2000
   -3.5033    1.6975    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    1.3190   -1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.0666    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -0.1705   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    1.1903    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -1.3252   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    0.0384   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    1.0885    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -1.4272    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.2758    0.3102 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3062   -1.2135    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898    0.1515   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    1.2842    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -1.5535   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    0.9732   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -1.7102    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -0.1467    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -0.0878   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    1.3664   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    2.0837    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -2.2343    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -1.3418   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    1.0811    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    1.9958    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -2.3200   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -1.5950    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -0.3187    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -1.4123    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -2.1093   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -1.0825    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.7231   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.0481   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    0.2265   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    1.3135    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    2.2181    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644    1.2853    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251   -2.4480    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -1.5629   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   -0.9104   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927   -2.6620   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -1.7017    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    2.5083    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 42  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69903451

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
17
45
61
43
48
19
31
54
16
18
49
27
44
51
24
33
47
53
42
10
60
52
35
8
46
50
23
32
20
38
11
3
13
57
12
59
58
62
55
28
6
14
9
37
22
56
15
4
21
7
2
5
25
41
30
39
36
29
34
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.06
15 0.66
2 -0.57
42 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 15 anion
4 7 11 12 13 hydrophobe
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042AA45B00000001

> <PUBCHEM_MMFF94_ENERGY>
39.1027

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187076244110917901
10062212 137 18409440367246919730
10608611 8 18412258458640734504
11132069 177 18260823778746017588
11806522 49 18338232794665951207
12032990 46 18342179981232522250
12670546 56 17095790084307481688
13296908 3 18201719565512231608
13380535 21 18338804403442174879
13675066 3 18113900442425791464
13760787 5 17675931992829321830
14144814 61 18410009940060575258
14289901 80 17022904544833498520
14325111 11 18411135848757721520
15196674 1 18411417315213101874
16945 1 18270120106392841432
17802600 8 18337104674308158023
18186145 218 18412830170517337156
18522853 276 18340768238498909491
19026448 4 17418098715133765568
19026448 5 17312820476779559778
19422 9 18260832600603516770
1986462 14 18410576188680742159
200 152 18130497630972400623
20281475 54 18408887313113893432
20510252 161 18201722881258626657
20645476 183 17968674820895093742
20645477 56 18262801757573481309
20645477 70 17560814221050722630
21267235 1 18411426124186290322
22094290 60 18187081784586769191
23402539 116 17385718080542338628
23402655 69 18272369763540052924
23557571 272 18201169813835055630
23559900 14 18272088276121428578
2748010 2 18269829981378480872
2871803 45 18334568092604414983
3286 77 18335133241301088446
3312278 4 18342740689286731905
4214541 1 18410572877055176619
474 4 16010450178114028100
4990 188 18131360687206879654
5104073 3 18411697682035568466
633830 44 17989211417099625900
77779 3 18411419514020144538
9709674 26 18411142450239136554

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.92
1.84
0.96
0.45
0.05
0.28
0.54
0.06
-1.16
-0.15
0.31
-0.19
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.557

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$