31553
    alatis_output_mol

 57 61  0     1  0  0  0  0  0999 V2000
    6.9458    1.5668   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    1.0946    1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -2.8592    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    2.0879    1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -3.3039    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    0.8965   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -0.5693    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0255    1.5310    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1269    0.6920    1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412   -2.5062    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    0.4991    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -1.4934   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894    1.2853    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    2.4858    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    1.1934   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -2.3800    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    1.8900   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -1.0139    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    0.3350    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -1.9054    0.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1316    0.6027   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311    0.2821   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -0.1838   -1.6081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0746   -0.5790    0.9169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8830   -1.0125   -0.3276 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9731   -3.7225    0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0022    1.6240    3.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    3.4580    0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0570    1.4730   -1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    0.4216   -2.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -0.9779   -2.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.2706   -1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -2.8785    0.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -0.0580    0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -0.2457    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022    0.5052   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8532    1.6841   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    1.9883   -3.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    0.7946    2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972   -3.5900   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    2.5438    2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -4.3698    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683    0.4455   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.4981   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0097    1.9937    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.4971    2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785   -2.7400    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -1.8488    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.7971   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    0.7076   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.7564    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -1.8905   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643   -3.5155   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216    1.3835    3.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2834    3.7525    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9152    1.8818   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -0.3981   -3.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  4  2  0  0  0  0
  2 39  1  0  0  0  0
  3  5  2  0  0  0  0
  3 40  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 13  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  2  0  0  0  0
 20 10  1  0  0  0  0
 20 49  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 50  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 24 51  1  0  0  0  0
 25 12  1  0  0  0  0
 25 23  1  0  0  0  0
 25 52  1  0  0  0  0
 26 10  1  0  0  0  0
 26 53  1  0  0  0  0
 27 13  1  0  0  0  0
 27 54  1  0  0  0  0
 28 14  1  0  0  0  0
 28 55  1  0  0  0  0
 29 15  1  0  0  0  0
 29 56  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  1  0  0  0  0
 31 57  1  0  0  0  0
 32  1  1  0  0  0  0
 32 17  1  0  0  0  0
 33 16  1  0  0  0  0
 33 20  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
 35 19  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31553

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
130
72
44
97
119
114
105
62
139
32
117
75
43
79
127
29
2
18
101
98
137
63
140
126
56
93
4
38
67
30
125
115
19
142
77
92
96
50
133
129
121
124
107
95
141
22
3
70
103
99
11
49
108
90
64
76
20
131
109
59
65
122
14
71
9
7
69
102
55
51
37
82
134
57
81
74
113
47
80
87
13
58
60
110
123
40
39
23
111
138
21
83
135
128
36
16
48
112
54
68
25
118
10
31
84
94
120
46
91
66
132
27
17
100
35
12
45
53
26
28
8
143
41
33
86
78
136
5
88
85
24
15
34
61
6
89
73
52
42
116
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.36
10 -0.53
11 0.42
12 0.28
13 0.42
14 -0.14
15 0.34
16 0.08
17 0.08
18 -0.14
19 -0.15
2 -0.36
20 0.28
21 -0.15
22 0.42
23 -0.15
24 0.09
25 0.08
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.36
30 0.08
31 -0.15
32 0.08
33 -0.15
34 0.08
35 0.28
4 -0.68
40 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.4
49 0.15
5 -0.68
50 0.15
51 0.4
52 0.45
53 0.45
54 0.45
6 -0.57
7 -0.53
8 -0.36
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 donor
6 1 2 11 12 16 17 rings
6 14 16 17 19 21 23 rings
6 18 26 27 30 31 34 rings
6 24 25 28 29 32 33 rings
6 3 13 15 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
117

> <PUBCHEM_CONFORMER_ID>
00007B4100000001

> <PUBCHEM_MMFF94_ENERGY>
117.2273

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.363

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17167864179535985733
10319926 262 16081088130831053623
10554248 39 18271517607183797190
11273773 42 18131630114737235673
11331351 85 17341806721930767490
11410812 94 15984835809442061408
11475781 23 14548730660599342899
1200032 147 18261399966410956138
12236239 1 17703214110984409639
12390115 104 18339364174793061387
12422481 6 17168409546220066172
12975358 362 18113626655568356525
13383665 225 17897179102699992046
13627167 48 17988086595145633201
13726171 33 17753345450484528780
13878862 14 18264752316780893310
14118638 360 18341604979791363983
14150022 121 18192438687285454051
14294032 229 18115598195579777822
14747281 78 17986697925002656662
14840074 17 18343019974247294581
15064981 194 17844523512963511917
15081414 286 18334011688133569924
15131766 46 18342727500128403157
15183329 4 16630811006045310861
15297060 5 18262806293528619900
15513586 35 17100879916695261580
15519825 34 14129346247030757713
15530120 55 16055743446839517748
15685185 35 18270963578072979433
1577012 14 17846498115419095617
18393751 57 17967530160776745995
19304671 126 17846225496834241400
19309040 13 18271245023348519718
19377110 9 13118005491635712846
19958102 18 13470692533626197813
20691028 202 18410857659320566881
21033648 144 18409718561380163463
21033648 29 17604143723896396471
21033650 10 15984834717898057707
22122407 14 18198067972070789209
22311459 1 18194961847111797898
23081809 10 17917703587702806283
23522609 53 17846508002265220697
23559900 14 18412536597262079170
23569914 152 16555962723111461636
249057 25 17845636067890254575
25269216 80 16988277694639972823
2748736 6 18411409644169779584
312425 54 14201381764514686744
3178227 256 18188490151983139978
34797466 226 14404602360167732363
3504750 166 12035711108086252483
3610482 184 17775000211222055983
38570 142 18131361799355456747
397830 11 16370727041001203449
3986486 107 17917446349664962484
4258327 124 18335132129653749535
42767 28 15339126761926265012
437795 70 16917355856557446808
50009960 94 11813968166171908276
5104073 3 18334569161666611994
513532 50 16199858554027367706
5364581 5 16877949386152046525
57527293 21 17458338662977929842
57724786 102 18410855443238800522
59682541 52 17060069133738810252
6608658 132 17632859699001973345
6697151 62 17320108971699185699
6712543 237 14779256502231170161
9962374 69 18265598919212919946

> <PUBCHEM_SHAPE_MULTIPOLES>
661.59
21.8
3.61
2.26
6.27
2.07
-0.73
-21.11
0.45
-6.6
0.51
2.19
-1.41
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1473.277

> <PUBCHEM_SHAPE_VOLUME>
349.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

