21943953
  -OEChem-10091914543D

 72 76  0     0  0  0  0  0  0999 V2000
   -3.7542    0.3655    2.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139   -0.5178    1.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -2.3282   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -2.0688   -1.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -3.8820   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -2.6633   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -4.4405   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -1.5913    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -1.8295   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -4.1504   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    1.6095    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    1.4443    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    0.2867    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   -0.0313    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -0.3754    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -0.4779   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    1.4536   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    2.6902    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    2.3102    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    1.9266   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -2.1476    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -2.7368    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    2.7881   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    4.0196   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    3.7923    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    3.4104   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    3.8600   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    4.2651   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2683    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -0.9373    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -1.4855    2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -2.2902    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247   -1.0053   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -2.5198   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -4.3827   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -4.2265    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -2.4988   -3.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -2.1349   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -4.0280   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -5.5254   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -4.7006   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -4.5105   -2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642    1.9791    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809    1.6282    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.0742   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.2339   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.7308   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    1.0559   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    2.8375    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    2.3805   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.9982    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    2.1781    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    1.7684   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    1.3447   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    3.1204   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    2.6555   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    4.7479   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    4.4228    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    3.9653    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    4.3853    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    3.7363   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602    3.5615   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -3.0701    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -3.7963    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    3.5935   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    4.8166   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    4.2246   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    5.3124   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.9249    3.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -3.0002    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -0.1670    3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    0.2994    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 71  1  0  0  0  0
  2 30  1  0  0  0  0
  2 72  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 10  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 10  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 15  2  0  0  0  0
  8 21  1  0  0  0  0
  9 16  2  0  0  0  0
  9 22  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  2  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 24  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 25  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 31  2  0  0  0  0
 21 63  1  0  0  0  0
 22 32  2  0  0  0  0
 22 64  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21943953

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
75
24
33
43
42
14
32
56
70
78
35
46
38
71
65
68
13
10
55
83
7
66
53
49
79
8
18
15
69
62
74
31
60
54
72
37
5
25
2
26
59
27
52
44
3
30
81
51
16
48
34
64
41
40
29
45
50
28
80
9
19
82
17
11
6
20
39
67
4
21
73
47
22
61
57
36
63
12
23
77
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
11 0.14
12 0.14
13 -0.14
14 -0.14
15 -0.15
16 -0.15
2 -0.53
21 -0.15
22 -0.15
29 0.08
3 0.29
30 0.08
31 -0.15
32 -0.15
45 0.15
46 0.15
63 0.15
64 0.15
69 0.15
70 0.15
71 0.45
72 0.45
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
014ED69100000001

> <PUBCHEM_MMFF94_ENERGY>
83.4935

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18195543699089227531
10670039 82 17618230945987256612
10871710 139 17762910156950320167
11582403 64 17898836964787530399
12107698 1 18041000652229462008
12160290 23 17916866962006503343
13402501 40 17972876960409070221
13583140 156 18187089433586427003
1361 2 18125422134616197781
13761468 95 17980801338780283060
140371 6 17616828630179032212
14251764 38 18260831445421169373
14466204 15 18046052766688941648
14840074 17 17839204131274277803
14932702 115 17772729788641197773
15420108 30 17911273751309746835
15815584 197 17836937693700532983
161222 619 18193302727230882857
17921350 177 18341065051094049932
17974551 9 17386018212746155474
20567600 299 17981875346390984656
20600515 1 17175205399314744830
20642791 239 17185300483816373543
20764821 26 17976814616596400116
21033648 29 15866607376721360525
21860390 5 17833830473860809935
22113638 7 18267852909533019060
22907989 373 17701543045956016799
23419403 2 15732058441912966459
238 59 18270674264875424233
3388396 114 17690550210749035516
3493558 16 17459187563923010551
376196 1 18047742703117805225
437795 70 15390350388845016101
469060 322 17472700702781478786
46939830 39 17026585572999391428
5081480 168 17268097656356589982
5252454 2 18126021578738226992
57527573 199 17541950784425491250

> <PUBCHEM_SHAPE_MULTIPOLES>
646.81
8.03
7.04
2.22
3.93
1.72
0.17
6.71
0.77
-1.39
-3.5
-2.16
-1.06
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1385.604

> <PUBCHEM_SHAPE_VOLUME>
352.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$