18830713
  -OEChem-05092422563D

 45 46  0     0  0  0  0  0  0999 V2000
    3.0610    1.8206    0.4021 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    0.9001   -0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.9916    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -0.5477    0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -2.8422   -1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    3.1103    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    0.8123   -0.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -0.5115    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -0.6729   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    0.5164    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    0.7952    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913   -1.6189    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    1.3754    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -1.9155   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    2.0826   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    2.0773    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244    1.1671   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    3.1016   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    0.0205   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658    2.5071   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395   -3.2005   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -1.6654    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -3.0939    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728   -2.2261    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -2.4843    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -1.3344    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571   -1.9301   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    0.0249   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    0.9758    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368    2.4668    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764    1.1274   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0746    0.3483   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   -0.7311   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    4.1439    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288    2.9965   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -4.0476    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.3452   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317   -2.4347   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3536   -1.3582   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -2.9293    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -2.2377   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -4.0015    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921   -2.5291    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942   -1.4665    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5299   -3.0917    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18830713

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
28
22
30
17
18
4
12
27
42
16
7
31
39
35
25
20
43
21
14
41
9
29
37
44
38
32
6
36
8
46
24
47
23
40
2
11
19
10
15
26
3
5
34
33
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.1
11 -0.14
12 0.18
13 0.18
14 0.81
15 0.05
16 0.71
17 -0.04
18 -0.15
19 0.46
2 -0.28
20 -0.15
21 0.28
22 0.28
28 0.37
3 -0.43
34 0.15
35 0.15
4 -0.56
5 -0.57
6 -0.57
7 -0.49
8 -0.18
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 1 8 9 10 11 rings
5 2 15 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CONFORMER_ID>
011F557900000001

> <PUBCHEM_MMFF94_ENERGY>
38.307

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339640019352080973
108634 29 18334304170747865978
11488393 25 17415854500481025510
12035758 1 18198891682104698696
12293681 4 17754174499078268226
13140716 1 17978789335189465673
13402501 40 18408886274001229587
138480 1 17259056295122296014
13911882 115 18342463633646908254
14765038 42 18130240327670783489
14787075 74 18130495405757679308
15196674 1 18339919321075502156
19591789 44 18411695457205474534
20028762 73 18129658741928761151
21197605 99 18124881415519521279
21623969 137 18411140277016898139
21673915 165 18412542098238627941
21796203 349 17901700329241884449
221490 88 18269557131033580846
23424784 1240 18340496573122611879
23559900 14 17909258088555388988
329604 57 18260552255161026485
338550 245 18335985345474711293
3737641 26 18200886088564792839
392239 28 18410015407912983603
4073 2 18336827498625885521
474229 33 18411412921567208924
484989 97 18340498760020595062
5104073 3 18270392794272945912
5309563 4 18337674217643163659
9709674 26 18196651783181068957

> <PUBCHEM_SHAPE_MULTIPOLES>
463.43
12.19
4.33
0.86
4.07
0.76
0.11
3.2
3.05
2.01
-0.07
0.54
0.29
2.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.868

> <PUBCHEM_SHAPE_VOLUME>
269.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$