44564995
  -OEChem-05042420223D

 58 62  0     0  0  0  0  0  0999 V2000
    6.2882   -4.0761    0.1698 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9339   -1.6109   -0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5562   -0.3909    0.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -1.2295    0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    1.3765   -0.9692 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856    3.1331   -0.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690    2.0743   -2.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    0.9647    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    0.3244    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    0.2774   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641    0.3043    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754    0.2586   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    0.9649    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0179   -0.4507    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -0.2528    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    2.1767    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.2077    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    0.9915    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    2.2064    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5137   -1.5791   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    0.6533    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -0.7191    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    1.5241    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912   -1.5906    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -1.5099    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -2.5112   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    2.4411    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -2.3495    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925   -3.3509   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    3.2267    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    2.2009   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -3.2699    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    2.0094    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    0.8800    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -0.7039    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -0.7546   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184    0.8003   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494    1.3317    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4146   -0.2117    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216   -0.2771   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4552    1.2864   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3887   -0.6589    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4762    0.5056   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -1.2064    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    3.1204    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644    3.1608    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281   -1.4412   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1342   -2.5471   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -2.2128    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2240   -2.3455   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -0.8045    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -2.5862   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    2.5492    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -2.2879    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -4.0670   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    3.9751    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    1.3874   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4835    2.6707   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 20  1  0  0  0  0
  2 50  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  4 49  1  0  0  0  0
  5 23  2  0  0  0  0
  5 31  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  2  0  0  0  0
  7 31  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 28 32  2  0  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44564995

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
11 0.27
12 0.27
13 -0.14
14 0.27
15 -0.15
16 -0.15
17 -0.15
19 -0.15
2 -0.68
20 0.28
21 -0.05
22 -0.2
23 0.36
24 0.05
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 0.16
31 0.72
32 0.19
4 0.03
44 0.15
45 0.15
46 0.15
49 0.27
5 -0.62
50 0.4
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.4
58 0.4
6 -0.62
7 -0.9
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_CONFORMER_ID>
02A8020300000001

> <PUBCHEM_MMFF94_ENERGY>
76.1643

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.065

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338516335733558025
10165383 225 18336829814220283372
10411042 1 18267584594726422050
11408170 132 18187080621241970269
11445158 3 18339636733907906886
11963148 33 18263923413599578619
12166972 35 18129378216313233594
12236239 1 18060422426735586329
12730499 353 18339650035237141544
12741549 16 12108326215134783436
13383668 362 18270945943316998946
13533116 47 18410576179885235313
1361 4 18338514261775881591
13692114 37 18340761663252684810
13782708 43 18041562438726949307
14118638 360 18410014343030333661
14955137 171 18126564518997600370
15064981 113 14563074920135773563
15064986 266 18187937162622561513
15082195 135 17895486915386018309
15347591 1 18340485574254952145
1577012 14 18130796655502117481
16991971 28 18198636445558420494
19303781 99 18196634225376674382
19841028 212 18409728478955769051
20028762 73 18271525295661105471
20554085 129 11603407381589134318
20771845 171 18040721406778887492
21033650 10 16009594543087618845
21049683 271 18335991874848413444
21267235 1 18339361864533003899
21344244 78 18130496441161043320
21792934 111 18271232830210809177
22149856 69 18201442454902782889
22311459 1 18338234993552764873
23081809 10 18273219686381901305
23522609 53 18055946288512681889
23523787 8 15141827003079316378
23559900 14 17822302261952538464
249057 25 17917718950922001313
255183 451 18338804399347486230
27425 322 15431181243544345804
34797466 226 17167865292117378789
44880568 143 17531239540434015189
45377200 153 16342861109466786871
5104073 3 18338525149116901769
513532 50 14057012624398003734
54039377 194 18341613659566860879
5912855 24 18199460150922868175
70251023 43 18337108939200211938
9831232 110 18200035010983904407
9962374 69 18411691080544895586

> <PUBCHEM_SHAPE_MULTIPOLES>
620.5
21.6
4.07
1.22
50.36
1.41
-0.09
11.61
-2.89
-10.98
-0.1
-0.45
-0.2
-1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1368.735

> <PUBCHEM_SHAPE_VOLUME>
335.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$