24074269
  -OEChem-05082410593D

 34 36  0     0  0  0  0  0  0999 V2000
   -4.5175   -0.9027    1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -2.3182   -0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -1.7509    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    0.8745   -0.8556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    0.2627   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -0.0598   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    0.6543   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -0.7470    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.5530   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.4952   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.3187   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178    1.9920   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113   -1.0519    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    1.5561    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969    0.0460    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    2.3566    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    1.3836    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -0.0430    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    1.2595    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -2.2511    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -0.5815   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    1.0863   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -2.6957    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480   -1.3415   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    2.7596   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -2.0644    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    2.5765   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    3.3980    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    1.6739    1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703   -0.2711    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    2.0453    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393   -2.8705    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -2.6119    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -2.3764   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24074269

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
30
31
48
19
20
47
37
24
29
33
40
35
41
15
26
21
32
42
39
45
13
5
14
28
38
27
6
25
2
34
23
8
36
22
11
12
9
10
3
4
44
7
43
16
17
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
4 -0.63
5 0.2
6 0.39
7 -0.14
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 3 4 6 8 9 10 rings
6 7 11 12 15 16 17 rings
6 8 9 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
016F581D00000001

> <PUBCHEM_MMFF94_ENERGY>
63.5446

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14261068706473925441
11370993 144 18193275200088571963
11552529 35 18409442622220820843
12251169 10 18334294253593798956
12363563 72 15502380023514641997
12403259 118 18412255125646210896
12596602 18 18040991877933211472
12633257 1 18188774937714263257
12839892 36 18410572902952185123
12892183 10 18409163312028459248
12930653 34 18341616958559893703
13083527 12 17677338341379313229
13544653 18 15285360621721280572
13583140 156 18337377279898295581
13675066 3 18059571356768107452
14178342 30 18261403187314726141
14341114 176 18336551525290855832
14341114 328 18411430526443158625
14787075 74 17970630907297900699
14848178 5 13912313573883163424
15099037 37 18186800279597989669
15209294 21 18201995525788065436
15210252 30 13398912038204946418
15475509 84 16887528537068946698
17959699 21 11815901175677743538
1798214 20 11169916082657278224
18186145 218 13758069701639767820
19050596 39 18409169887539194649
19784866 34 14189578537391874134
19862831 5 9943806694469612716
200 152 8718828717259616836
20261772 1 18339642342808224606
20671657 53 12107799483637975919
20871999 31 9511457823249251653
21065199 12 18338798918383705697
21069387 34 16081377409689507545
21202864 24 18059293291721831567
21673915 165 18187082879455634282
21756936 100 18059568140064806892
23402655 69 10879997973426294882
23559900 14 18195833789769606637
24859131 72 18259985981103313167
25 1 13039193597378076997
2637199 183 11095900237299311735
26918003 58 18114176450083220501
2838139 119 14476090420600033874
3004659 81 10159711183325924056
38570 142 17897747559597903148
392239 28 18269279117763419035
4028521 119 12823298983311241091
49207404 50 18342743991916239158
5104073 3 18337662045436854696
5312544 6 17755310298272785164
59027123 10 10015575116812162177
5924683 9 18334293180548255209
633830 44 17917709055101300492
7471813 234 17049915405586553983
9882013 296 18187085074188820032

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
10.1
2.32
1.27
2.61
0.25
0.19
-0.41
-5.61
-1.56
-0.19
-0.27
0.05
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.268

> <PUBCHEM_SHAPE_VOLUME>
209.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$