662965
  -OEChem-04262423573D

 45 48  0     0  0  0  0  0  0999 V2000
    0.7441    3.8458   -0.5831 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -1.9798   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -1.2333   -1.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7277   -0.8362    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.3956    0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    0.8144    0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    1.5953    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    2.8277   -0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    1.5945    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    3.1068    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    0.9478    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    0.7509    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    2.6831   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -0.6554    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -0.2260   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    1.5253    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -0.8300   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -1.6029   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -0.2563    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -1.0640    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    0.9214    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.9571   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -2.4183    2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -3.3648    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -3.2077   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -0.9460   -2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6591   -0.4310   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    3.5661    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    3.3430    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.6794   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705    2.4297    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0759    1.3707    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -0.3393    2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -3.7006   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -2.7358    3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -4.4191    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -3.3028    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.2704   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -4.0306   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -0.5683   -3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -0.1845   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -1.8583   -2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748   -0.6596   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720    0.6393   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888   -0.9859   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
662965

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.29
10 0.29
11 0.09
12 0.13
13 0.24
14 0.05
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
26 0.28
27 0.28
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 0.51
6 -0.65
7 -0.34
8 -0.34
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
3 5 7 12 cation
3 5 8 13 cation
5 5 7 8 12 13 rings
6 1 5 6 9 10 13 rings
6 11 15 16 17 19 21 rings
6 14 18 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
000A1DB500000001

> <PUBCHEM_MMFF94_ENERGY>
110.0137

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.38

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18127132094172084575
10622 236 18057582430745130215
10928967 22 18263654961042642523
11578080 2 17315345935336685044
11720765 8 12036003514140107466
12107183 9 18124320402780714169
12553582 1 18339081467176197358
12788726 201 18120107086680398208
13533116 47 18342735243763949283
14117953 113 17980757143587133279
14844126 61 17396683308327614658
14863182 85 18263084465316965444
15003188 105 18187079546872268530
15183329 4 18410569553790070573
15250474 111 18197485428276466599
15324115 91 16660362571569999354
15537594 2 18191044334029890193
15664445 248 18336835285570736196
17349148 13 17918274243086071677
17492 89 18410855421811306907
17818456 19 17986967249691291697
17974551 9 15119304460180709178
1813 80 18335984186097388953
20645477 70 18410012160680291749
21421861 104 18409168792370007304
21756936 100 14832412473881423538
22033318 11 17981643449361314649
2255824 54 18191870239183140276
235170 7 15213600969554308587
23559900 14 17989214715470862085
239999 70 18342182202052173060
25222932 49 18265895950518660503
3004659 81 18342178860562504269
314173 41 18411140263868057295
463206 1 18335421321731921635
56633871 153 17908708332789026235
57359948 33 17313093142889234149
6823239 73 17917441890992549806
7097593 13 18412825811093980609
7808743 9 9869734808320878418
7970288 3 18192428571893978379
960060 61 17676777482805835207
9709674 26 18267312104246203599

> <PUBCHEM_SHAPE_MULTIPOLES>
521.96
11.33
4.46
1.51
14.58
1.17
0.23
-6.95
1.14
-3.05
-0.06
-1.83
-0.96
-1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.951

> <PUBCHEM_SHAPE_VOLUME>
289.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$