63312042
  -OEChem-04162414473D

 38 40  0     0  0  0  0  0  0999 V2000
   -4.3133    1.9111    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -0.3441   -0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -0.2195    0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -0.1791    0.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -1.0596    1.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -0.9910    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.2749   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -0.1611   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871   -0.2174    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -1.5129    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    0.6759   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    0.5167    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.8755    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -1.3488   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    1.3796   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.8369    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427    1.3047   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -0.2945   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593   -1.3874   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    3.0273    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194   -1.5373   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -1.4614   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -2.1936    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.6628    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -2.2100    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    0.7423   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    0.4176    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    1.7278    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -2.2208   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    2.0236   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    1.8879   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -2.2979   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    3.7876    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    3.4765    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    2.7678    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.6966   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574   -2.4053   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1027   -1.4033   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63312042

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.14
11 -0.11
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.28
21 0.28
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.6
30 0.15
31 0.15
32 0.15
4 -0.87
5 -0.71
6 -0.18
7 0.55
8 -0.2
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 3 5 6 8 10 rings
6 3 8 11 12 15 17 rings
6 9 13 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03C610AA00000002

> <PUBCHEM_MMFF94_ENERGY>
77.3741

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.71

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272086132405695339
10498660 4 17846223215615400032
10595046 47 18410572889935024554
10670039 82 18342185436131268892
10688039 33 15936401235263266692
10912923 1 18334573516767957859
11056379 131 18060140938451909223
11796584 16 11241969265843018496
12107183 9 17760926247100406731
12236239 1 18334572443068513415
12390115 104 17560532686113086529
12403259 415 16343702127627599483
12596602 18 17966970526210880563
12633257 1 16733259145126072312
12788726 201 18342176678893431819
13631057 29 17824548710422440619
13675066 3 14562817650671050450
14386348 63 16271930436524846118
14528608 73 18408323315177967532
14739800 52 18269823368004753352
15348495 7 13045950139385974060
15806764 133 16702296854274081921
17844677 252 17489588973840535200
19377110 9 18335710433687810595
19427546 20 18412543211553178989
20157964 124 17458338650050647679
20511986 3 18261659441731836820
21033648 29 15502366846491590150
21033650 10 18128280937736173892
21065198 48 18335699408074439594
2297311 6 17489593389599560923
235170 7 16487259833001146660
23557571 272 17632864122068811385
23559900 14 17988352789018620785
268830 7 17822292336183169921
2838139 119 17630031905867828432
341906 21 18130223765976306896
34797466 226 17274826912717076612
38570 142 17605866753148568300
46194498 28 16773515581286115624
474 4 17749112222799362018
5104073 3 18260269616200583264
5281201 14 15554451794973872296
542803 24 18408887334562499042
543368 44 18336267950017387917
633830 44 18189061910175584299
7237137 82 18342734109972178669
9849439 229 17554060835971194513

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
14.58
2.1
1.32
1.21
1.27
0.04
1.96
2.64
2.11
-0.54
-1.11
0.15
-3.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
878.01

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$