70290702
  -OEChem-04242421543D

 56 59  0     1  0  0  0  0  0999 V2000
    3.6300   -1.4778    1.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.5539   -1.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663   -2.6459    0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -1.1112   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -0.4185    0.5679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780   -1.5430   -1.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -2.2042   -0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9079   -3.4587   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -4.5846   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751   -3.8696   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -1.5605    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -0.4736    0.6209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4160    1.0450    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    1.8138   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.8882   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    3.2769   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -0.6035    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    4.2222   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    3.6846   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -0.0642    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    5.5754   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    5.0376   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226   -0.2625    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -1.3288   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.9831   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754   -1.0183   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    0.2703    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007   -1.2148   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3039    0.0581    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5601   -0.6852   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -1.4707   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -3.6812   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -3.3605   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -5.0755    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786   -5.3429   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766   -4.4569    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6944   -3.6281   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251   -2.8851    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -0.8839    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -1.2100   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    1.4979    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    1.2166    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.7167   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    1.3424   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    0.1102    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    3.9162   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    2.9572   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    0.5143    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    6.3114   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    5.3551   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -1.7980   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    7.0366   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986    0.8538    2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280   -1.7937   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1244    0.4713    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5837   -0.8556   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 40  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 45  1  0  0  0  0
  6 24  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  2  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70290702

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.27
11 0.57
12 0.36
14 0.14
15 0.57
16 -0.14
17 0.12
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
24 0.16
25 -0.15
26 0.31
27 -0.15
28 -0.15
29 -0.15
3 -0.9
30 -0.15
38 0.36
4 -0.73
40 0.37
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.62
7 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
5 3 7 8 9 10 rings
6 16 18 19 21 22 25 rings
6 23 26 27 28 29 30 rings
6 6 17 20 23 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
04308D0E00000001

> <PUBCHEM_MMFF94_ENERGY>
78.8572

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.853

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266180724536695419
10411042 1 18337954463932186474
10554248 39 18340752833131642919
10675989 125 18196378245827134872
10721379 63 18340499962146967388
10937287 8 17690279734608699196
11331351 85 18199466571661085329
12166972 35 18343584014826562227
12516196 113 18336264535829968202
12788726 201 17755861910028977130
13248334 5 18338517547219647412
13540713 5 18058163002954336159
13590594 115 18337676291284491665
13785724 45 18340772537787592014
13835254 42 18193555567860512498
14068700 675 18130229250617648922
14675019 173 18338799988041766741
14849402 71 18410862091679135541
15021287 119 18340495465611283059
15081414 286 18410003347734272640
15131766 46 18051684736589570509
15198563 99 18122066395237449972
15347591 1 18338799027013694775
15400415 2 17689998259891081629
15419008 47 17895192147965003023
15439362 3 18337953527244551416
15775530 1 17535489332752467962
15980000 95 18339085891684018068
1813 80 18340487760155519646
19301679 30 18049159965254489970
19302320 297 18197235663565776337
19319366 153 17983860269869108741
20238998 120 18338515232158577732
21033648 29 16878768522736303989
21781055 127 16557652788764007211
23559900 14 18408321120745598315
24771293 8 18271792563217446874
24771750 20 17826810423341982796
249057 25 17917717899076974051
3103668 31 17902794063780334141
4403749 210 10086194545336001022
4516262 110 18120928667138795845
5219985 9 18339081476293951426
5385378 56 18264768942320370672
57307002 103 18264782115359328659
57724786 102 18338515343827422249
5912855 24 18053663865877574943
6058803 2 18129942416244737879
6086070 43 18189599559351767029
6700243 42 17555481443764154782
77188 2 18338235964768566740
9962374 69 18411694422557050607
9981440 41 17688870160685611976

> <PUBCHEM_SHAPE_MULTIPOLES>
585.72
17.06
8.03
1.11
29.53
12.86
-0.14
-14.76
-0.97
-21.6
1.63
0.64
-0.44
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1261.68

> <PUBCHEM_SHAPE_VOLUME>
320.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$