14345581
  -OEChem-09042102553D

 60 62  0     1  0  0  0  0  0999 V2000
    2.7053    0.5442    0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967   -1.1151   -1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834    1.5050   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    2.8092    0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    2.2364    1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -1.9749   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -4.0545    0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -1.1198   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -5.4714    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703    2.0816   -0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142   -3.3433   -0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -0.1919   -0.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3226    1.2372   -0.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4700   -0.4486   -0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4079    2.2480   -0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9460    1.8650   -0.2391 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0696   -1.8093    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    2.6235    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    2.6366   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    2.4221    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -3.1489    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    2.2464    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    2.4480   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    2.2335    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    2.0449   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -3.1993    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386    3.3672    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -4.3212    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.1259   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422    3.1815   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.1744   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -4.3698    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -3.2964   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    4.4344    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -0.3599    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315    1.3313   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -0.4233   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    3.2674   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    1.8952   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -1.8530    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -2.6135   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -0.9824   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    2.4197   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    1.4105    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329    2.8094   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    2.4106    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    2.4648   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    2.0787    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    1.5327   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    1.3660    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    4.0281   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285    3.8755    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -5.1614    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -1.2384   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    5.1176   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6336    4.1821   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049    4.9106    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -0.4463   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -6.1107    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -2.5143   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 42  1  0  0  0  0
  3 13  1  0  0  0  0
  3 43  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 44  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 31  1  0  0  0  0
  8 58  1  0  0  0  0
  9 32  1  0  0  0  0
  9 59  1  0  0  0  0
 10 30  2  0  0  0  0
 11 33  1  0  0  0  0
 11 60  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  2  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 32  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14345581

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.57
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.08
19 -0.15
2 -0.68
20 -0.15
21 0.63
22 -0.14
23 -0.15
24 -0.15
25 0.14
26 0.09
27 0.06
28 -0.15
29 -0.15
3 -0.68
30 0.45
31 0.08
32 0.08
33 0.08
34 0.06
4 -0.36
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.68
53 0.15
54 0.15
58 0.45
59 0.45
6 -0.43
60 0.45
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 acceptor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 donor
1 9 donor
6 1 12 13 14 15 16 rings
6 18 19 20 22 23 24 rings
6 26 28 29 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
42

> <PUBCHEM_CONFORMER_ID>
00DAE56D00000001

> <PUBCHEM_MMFF94_ENERGY>
96.8353

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.274

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 18194693561646194252
1100329 8 18267018345911206074
11135609 187 18266741281761004977
11513181 2 18131347514062726903
12788726 201 18265611173112545338
13402501 40 17832701649250458958
1361 2 18194121807289793633
14028597 1 17630900292256987873
14117953 113 17979069384194823150
14675020 138 18196917891097630752
14681490 219 18126277782232784967
14725015 67 18051967314349171402
14790565 3 18267303132502802901
14866123 147 18411420648276697435
15320467 1 18338236101964719023
15351339 4 18339346527389289539
15400415 2 18337954480812356229
15483637 11 18338519745609770387
15890870 6 18192999209816889983
15927050 60 18341046338037585543
16993438 75 18334585680511141739
17138139 8 17844502505951660413
19319366 153 18124867971970464189
19930381 70 17472980597590116577
21133410 52 17690266119795116139
21133410 62 18187912956002252431
21585483 110 18265614269826520685
21796203 349 17330587266367273154
23516275 137 16988298485748757316
338550 245 18335427897348314621
38695281 34 18338238138043494337
4058900 60 18124886663879990161
4073 2 18342733070400708488
463206 1 18412261714374047172
469060 322 17677042551456024556
4760202 170 17690550207061612839
5265222 85 18337401550795960708
59520647 119 18410012140144218357
653340 110 18267858574426155584
9961470 85 18268696256410477570

> <PUBCHEM_SHAPE_MULTIPOLES>
635.14
12.9
8.09
1.01
0.77
9.47
0.12
-13.73
-1.92
9.42
1.39
-0.17
-0.25
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1350.197

> <PUBCHEM_SHAPE_VOLUME>
350.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$