4123970
  -OEChem-04162408483D

 66 70  0     0  0  0  0  0  0999 V2000
    3.8114   -3.6665    1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4059   -2.8319   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648   -0.4189   -0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -1.5772    0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -2.1998   -0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544    0.7874    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    1.9605   -0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -2.3910   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -1.8260    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -2.0749   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.4950    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.4031    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -2.3964   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -0.4349    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -3.1306    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -1.8624   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    0.7915   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -1.6509    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    1.8950    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504   -3.3193    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996   -2.0511   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987    0.7619   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288   -1.6510   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575   -2.7795   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4074   -0.4432   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    3.1616    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -4.9885    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    3.3033    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6207   -3.4570   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    4.5872    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5171   -0.3446    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    5.7531    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    4.6035   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    6.9685    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    5.8188   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    7.0013    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -3.4522   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928   -2.2157   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -1.2333    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -2.8822    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -2.7712   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.0544   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.4156    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -1.7411    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -1.2772   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -2.6062    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473   -3.8848    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -1.6282   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    1.6983   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -2.9255   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    4.0301   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -5.2672    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -5.6969    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -5.0321    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    2.4219    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -4.3833   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647   -3.7028   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092   -2.8077   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144   -1.2136    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5797   -0.3400    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    0.5780    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    5.7727    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    3.6911   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    7.8890    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    5.8445   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    7.9473    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  0  0  0  0
  2 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 24 50  1  0  0  0  0
 26 28  2  3  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 36  2  0  0  0  0
 34 64  1  0  0  0  0
 35 36  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4123970

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.36
10 0.37
11 0.37
12 0.41
13 0.1
15 0.08
16 -0.15
17 0.31
18 -0.15
19 0.65
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.08
26 -0.18
27 0.28
28 -0.18
29 0.28
3 -0.36
30 0.03
31 0.28
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.84
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.84
50 0.15
51 0.15
55 0.15
6 -0.62
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.62
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
3 4 6 12 cation
3 6 7 19 cation
6 13 15 16 20 21 24 rings
6 14 17 18 22 23 25 rings
6 30 32 33 34 35 36 rings
6 4 5 8 9 10 11 rings
6 6 7 12 14 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
003EED4200000001

> <PUBCHEM_MMFF94_ENERGY>
172.3435

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.988

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18339643473371151495
10675989 125 18196661906340708704
11062273 19 18270963552803698853
11297750 10 18259979341532897269
11477941 20 18270676455756892022
12236239 1 17604999113493796551
12788726 201 17974293122832082546
13540713 5 18129945719549458903
13835254 42 18122063105477298658
13911987 19 17397534317570017245
14068700 675 18263370196632023572
14394314 77 18194405485932549171
14937079 2 18410572860883447609
15198563 99 18124882248363109596
15351339 4 18262254287257383660
15400415 2 17618785099431294301
15419008 47 17987509322050870978
15439362 3 18265614467320929337
15684970 41 18124347997655654283
15684973 49 16465820202916873291
15927050 60 17837495515478444207
15961568 22 18411974755356563280
21033650 10 17688058335306907774
21133665 82 17691410029037751940
21796203 349 18121253967993028019
21927370 108 18195546812903100211
23516275 100 18411978084458403680
23523788 1 16885287689953928251
23559900 14 18411412939052955291
3383291 50 16753805993148644553
3418910 222 18339084792435432722
3534868 343 18117853105213783174
4017518 198 17690001558568032908
469060 322 18126581015165352538
5171179 24 18408880737788554013
6058803 2 17465950359409129778
6669772 16 17908147929239502021
6673363 416 18339093593114060318
6700243 42 17771086916221598766
7808743 9 17402049999008144208

> <PUBCHEM_SHAPE_MULTIPOLES>
703.33
14.42
11.05
1.18
15.3
25.59
-0.03
-16.77
2.01
-18.93
-1.47
-1.02
-1.46
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1530.438

> <PUBCHEM_SHAPE_VOLUME>
381.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$