6719
  -OEChem-04272401103D

 42 45  0     0  0  0  0  0  0999 V2000
   -0.0938    0.3618    1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    1.3113   -1.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -2.2215    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -0.5324   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.1210   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.0157    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    0.5251   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -1.2535    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    0.4497   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -0.5875    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    1.3372    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -1.1691   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256    1.2370   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341   -0.8826    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    2.5248   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -1.4542   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    1.2127    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -2.0157    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    0.9550   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434   -0.0949    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    3.6384   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.6370   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    2.3264    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -3.1982    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    3.5393    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -3.5088   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -1.2591   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    0.2818   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    2.0442   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -1.6914    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    2.6129   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -0.7808   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    0.2932    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.7980    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184    1.5517   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7000   -0.2943    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    4.5831   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -2.8788   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    2.2509    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -3.8757    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    4.4068    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -4.4292   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  2  0  0  0  0
 17 33  1  0  0  0  0
 18 24  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6719

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
29
19
22
7
26
8
11
17
16
25
27
5
13
30
28
14
21
2
10
18
3
4
23
24
15
12
9
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.09
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.18
40 0.15
41 0.15
42 0.15
5 0.35
6 0.45
7 0.42
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 anion
5 4 7 8 9 10 rings
6 11 15 17 21 23 25 rings
6 12 16 18 22 24 26 rings
6 9 10 13 14 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00001A3F00000001

> <PUBCHEM_MMFF94_ENERGY>
75.8245

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18192149528253606332
11405975 8 18411985724397056083
11578080 2 18266476454060702459
12403259 415 18114743738286154245
12553582 1 18051147907999307282
12633257 1 17823959298990469888
12707595 3 18268150868510121246
12730499 353 18337964487821288041
12788726 201 17544194879332221650
133893 2 18198928992532883016
13533116 47 18411989048696390257
13544592 145 18261961756290956471
13583140 156 17702378640860129659
13631057 29 17412733274816811591
13757389 114 17254577400373633596
13955234 65 18413390955659314698
14178342 30 17898857013293961075
14347329 18 16228572110775907717
14739800 52 17417805171167579129
17844677 252 18340772546794387865
17913733 40 18200035191039532856
1813 80 17773324426563058062
18785283 64 18408600383718672928
19784866 34 17915171545251922848
1979834 28 18261678193875919421
20369508 70 18338237055263186838
20832881 197 18191590740012244083
21033648 29 17821723902300407933
21049683 271 18336275552910900764
2132832 1 17845096172941243480
21756936 100 17764022863414845228
21859007 373 17242144900571131429
22149856 69 18117584992692369859
22182313 1 17894898617052177893
23175994 123 18197500619148245503
23559900 14 18409730638437731475
249057 25 17489309625933114561
268830 7 17988660579344045115
3411729 13 18410849993325903824
3421961 26 18410855413163252358
495365 180 18272649064804525355
5104073 3 18335708235070717739
5265222 85 17904211665556123036
57724786 102 18272658926619285865
59755656 215 18410577301473241988
7495541 125 18262241014837806191
9709674 26 18335422400191069627
9841814 1 18337951182461368426
9981440 41 18122336045667937432

> <PUBCHEM_SHAPE_MULTIPOLES>
517.46
10.58
4.13
1.39
13.94
0.53
0.14
0.84
-0.66
-8.3
-0.18
-0.28
-0.02
2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1158.648

> <PUBCHEM_SHAPE_VOLUME>
273.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$