67851583
  -OEChem-04262407313D

 43 45  0     0  0  0  0  0  0999 V2000
    0.7552   -2.2155    1.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.6831   -1.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    1.5263    2.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -0.9105    0.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.3593   -0.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    2.9660    0.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.0973   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -0.6243    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -1.3269    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.5182   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    0.7878   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -0.0057   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.5795    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -0.9699    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.5566    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.3719    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -1.0912   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384    0.0335    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -1.6144   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -1.0521   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074   -0.8974   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    0.7205    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    1.6914    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -0.3305   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    1.2875    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.7620   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    1.3110   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    0.8229   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -2.1877    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -0.9145    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -2.3326    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -1.7526    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -1.5398   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395    0.4620    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -2.4593   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143   -1.4596    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -1.7487   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    1.1410    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7533   -0.7396   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    2.1382    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809    1.2035   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455    3.1174   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864    3.7916    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 23  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  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
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  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 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67851583

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
2
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 -0.18
11 0.62
12 0.03
13 0.3
14 -0.18
15 0.09
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.54
24 -0.15
25 -0.15
26 -0.15
27 0.15
28 0.37
3 -0.57
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 -0.47
40 0.15
41 0.15
42 0.37
43 0.37
5 -0.54
6 -0.8
7 0.12
8 0.12
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
040B553F00000001

> <PUBCHEM_MMFF94_ENERGY>
105.6389

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18202561778713872566
10906281 52 16878226346885637037
11578080 2 16700916894404239429
11991303 11 15841545327431718468
12107183 9 17553491279719047098
12236239 1 18411698768625396095
12516196 113 18114178657401193724
12596602 18 18342737416273739017
13583140 156 16845001325918413775
13631057 29 18188206628354423619
13911987 19 17095246920999673422
14341114 176 17847061103304470832
14840074 17 17603309254220402502
14849402 71 18267589185604122896
14856354 85 17846215617749701559
14933364 13 17704074010227684216
15183329 4 16200434654801429120
15788980 27 16056876935931394934
17349148 13 18259984885622830663
17844677 252 17846782923021356856
17980427 23 18412833490553736485
20567600 75 17417819422121754718
21033648 29 15697706026463647131
21792961 116 15769784520065462782
2297311 6 17632857547096301927
23198884 109 18343867714533307434
23536379 177 17632579349010833198
23559900 14 18268701882490476889
23569914 2 17053811748325364576
23569943 247 18119812405112737314
24771293 8 18188767370641764492
34797466 226 17632301215645233996
4098825 35 17988647368409692510
4340502 62 13912316876728435424
497634 4 18413385423757489189
5104073 3 17532080597059896552
5265222 85 16987996249374845574
59755656 215 12679194812169663716

> <PUBCHEM_SHAPE_MULTIPOLES>
502.52
15.57
1.95
1.53
14.72
0.75
-0.04
1.13
-1.32
-1.86
0.49
-0.24
0.03
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1101.818

> <PUBCHEM_SHAPE_VOLUME>
268.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$