5360516
  -OEChem-05102412063D

 51 55  0     1  0  0  0  0  0999 V2000
   -2.6541   -0.3555   -1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    2.8554   -0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    1.5020   -0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -3.0046   -0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    0.8085    0.3049 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7267    0.6770   -0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2629    1.6583    0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9188    0.9566    1.2697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0712    0.9440   -1.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4240    0.4334   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -0.6216    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    2.0984    1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -0.3816    1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.0042   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -1.1832    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    2.6865    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    1.6745   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.1879   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    0.3909    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -2.4296    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -2.4231   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -3.0506    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    0.5194   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.4461   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077   -0.2475   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.8695   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    1.6436    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    1.5264   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    1.3529   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.3299   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    2.8682    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    1.2679    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.1166    2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -1.0149    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -1.0667   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.0740   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    3.5900    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    2.9635    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    3.1102   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.0576    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -0.6119    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -2.9240    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -4.0221    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    1.5317   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -2.4127   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    0.8046   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504   -0.5679   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.8258   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -2.0685    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -2.1267    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -2.5639   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 45  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5360516

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
11 -0.14
13 0.14
14 0.27
15 -0.14
16 0.06
17 0.45
18 0.08
19 0.41
2 -0.68
20 -0.15
21 0.08
22 -0.15
23 -0.29
24 -0.28
25 0.14
26 0.14
3 -0.57
39 0.4
4 -0.53
42 0.15
43 0.15
44 0.15
45 0.45
5 -0.81
6 0.14
7 0.28
8 0.27
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0051CB8400000001

> <PUBCHEM_MMFF94_ENERGY>
86.324

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.969

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 13624686817310713378
107951 10 18338518525923604167
10863032 1 18342447119439405458
10948715 1 18265050219891726361
1100329 8 18410572912053887697
11315181 36 18412267225613055940
11595378 159 10591755425474371388
12788726 201 17985828134211796408
13544653 18 18196374934216490674
13994607 96 13767925719492041958
14251740 79 18334011700622949634
14713325 29 18273221884661280063
14790565 3 18050004385488403096
15849732 13 17604159137874970477
16752209 62 18115291397349120675
16945 1 17826195697378128193
200 152 14405176236591768228
20871999 31 18114464547931390386
23419403 2 17345180302333702921
23557571 272 18412831312904869398
23559900 14 18412819197408814960
2748010 2 16815152076627613099
3027735 51 18409735062333823970
4058900 60 17828480272346290105
469060 322 14346375544211952546
484985 159 17632312146094837806
4921388 177 18334583438559162082
59755656 520 18338232657670057877
70251023 43 17768225158021794567
9709674 26 18339917229653068064

> <PUBCHEM_SHAPE_MULTIPOLES>
506.61
8.81
3.15
1.59
17.11
1.18
-0.17
1.86
3.62
-3.86
-0.64
-0.13
0.13
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.256

> <PUBCHEM_SHAPE_VOLUME>
267.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$