14743
  -OEChem-10091914333D

 67 71  0     1  0  0  0  0  0999 V2000
   -2.1559   -0.2173    0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    0.9453    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.7328    1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -1.2674    0.1597 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2916   -0.1667   -0.1115 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6979   -0.9569   -0.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2322    0.3831    0.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6584    0.7730   -0.4192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7878    1.1290    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.5246    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -0.8065    0.5729 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6094   -2.5509   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -2.0865   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -2.2906    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -0.4341   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    0.0899   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657   -1.7574   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    1.9544    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    1.2081   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    2.1865    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   -0.3692    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    0.9228    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.7797    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -0.0400    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063   -0.6028    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117    0.1410    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4790    1.2464    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6358   -0.2905   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5948    1.9352    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7516    0.3985   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2310    1.5114   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -1.3339    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.8581   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    0.1999    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.0041    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    1.9484    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    1.8632   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154    2.3930    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -0.7192    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -3.4270    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -2.7379   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -3.0219   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -2.2641    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -2.5361   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -2.9367    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -0.7929   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    0.8933   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    0.3919   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -1.7217   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564   -2.5775   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    1.7580    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    2.8855    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    0.4711   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    2.1610   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136    1.3437   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217    2.9606    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    2.5211   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814   -1.2481    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -0.1195   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    1.0166    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8987   -1.6692    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857   -0.5592    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9893    1.5857    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2690   -1.1547   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9678    2.8020    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2468    0.0690   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0996    2.0479   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
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 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 63  1  0  0  0  0
 28 30  2  0  0  0  0
 28 64  1  0  0  0  0
 29 31  2  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14743

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
11 0.28
15 -0.28
17 0.14
2 -0.57
20 0.06
21 -0.14
22 0.49
23 0.66
24 0.06
25 0.14
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
58 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
5 4 5 11 12 14 rings
6 26 27 28 29 30 31 rings
6 4 5 6 7 9 10 rings
6 6 7 8 13 15 17 rings
6 8 15 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0000399700000001

> <PUBCHEM_MMFF94_ENERGY>
89.9902

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16588029026252477461
10411042 1 17835807392233414534
10533779 47 15936689263959501529
10835480 77 18410295813716968747
11135609 127 18270396222000147984
11135926 11 15357688713390536803
11297750 10 17243852351239142455
11315181 36 17918276442652483803
11607047 141 17096357337448875931
12082328 90 18201719549392737423
125118 31 18187653508873806133
12838862 33 18342728637766761488
13553643 46 17967247594467652717
13811026 1 18334016116561096803
14117953 113 18342466954664223076
150020 25 11527950028683064379
15142383 8 18113619002046234784
15183329 4 17846781785350772321
15198563 99 13829855661310149939
15461852 350 16487253275471880077
1577012 14 17060069107979666427
15840311 113 18412267207336032278
16120349 18 18343861138848771560
16728433 281 15481004303102748121
17134984 74 12391518568519468460
1754911 235 18060420205425039653
1818759 1 10953736685956391624
18335252 114 18343580737513541097
18365409 1 14117223018526801396
20105231 36 10737278035647415376
20157964 124 18343587326368043046
21033648 29 18187361077398242801
21150785 3 16271929328465260713
21298829 104 18412549786942536681
21403212 168 18409164420214606098
21792934 111 18411694362669426354
21792938 79 16700868644378406632
22224240 67 18333730221688810235
23569943 247 10373946621451151188
23576562 1 17416958607892371925
246663 6 9727635012051936481
255183 451 17769946670929698350
306946 40 17313656072386021461
3178227 256 11097854094540693768
335352 9 18341900688927392878
3633792 109 18271812302069604482
395649 100 18335135454412941583
397638 26 17095246925869205531
4073 2 18260272971314489195
4093350 32 18272373040131082302
4760202 170 18411973651455925661
4918590 53 18334588953930108795
5937810 71 18129946664521847025
6009941 240 17967818283798296539
99344 41 18413107277396672623
9962374 69 9582937040649975417
999808 66 10735875085128406185

> <PUBCHEM_SHAPE_MULTIPOLES>
620.36
28.58
2.25
1.16
44.38
0.4
-0.32
-16.31
-0.71
-1.52
0.16
0.49
-0.12
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1334.54

> <PUBCHEM_SHAPE_VOLUME>
337.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$