70177952
  -OEChem-04232419313D

 68 71  0     1  0  0  0  0  0999 V2000
    1.9603   -1.6788   -2.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -0.1619    2.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -1.8081    0.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.8640   -1.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180   -1.2918    0.9337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -1.3611   -0.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.5991   -0.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    1.8242    0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   -1.7195    1.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -1.4324   -0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7338   -1.4770    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -2.4394   -0.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3444   -2.7362   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -1.7991   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852   -2.3438    1.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   -0.6876   -1.0447 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0565   -0.2437    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.8306   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0364    0.8084   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    1.5877    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -1.1081   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    3.0885    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.7769   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    3.7079   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    3.8569    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649   -0.2159   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    5.0960   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    5.2449   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -1.5135    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    5.8645   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -0.4045   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585   -1.1739    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4865    0.1504   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7287   -1.3612    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7445   -0.0528   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8654   -0.8099    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -0.6099   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -0.4625    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -1.8306    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -3.3170   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856   -2.6980   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -3.6142   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813   -2.2056   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -1.5040    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   -1.8735    2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136   -2.9185    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -3.0252    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -1.0630   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    1.2733   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.0253   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    0.3423   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    1.2847   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    1.2227    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    1.3449    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -0.0473   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0311    2.5262   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9711    1.4023    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    3.1193   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    3.3854    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393    0.3727   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    5.5783   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    5.8433   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -1.9962    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    6.9452   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4031    0.7445   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8503   -1.9503    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6255    0.3775   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432   -0.9737    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 43  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 55  1  0  0  0  0
  8 19  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 29  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  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
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  2  0  0  0  0
 25 59  1  0  0  0  0
 26 31  1  0  0  0  0
 26 60  1  0  0  0  0
 27 30  2  0  0  0  0
 27 61  1  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 65  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 36  2  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70177952

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.57
10 0.3
12 0.33
13 0.27
14 0.57
15 0.3
16 0.36
17 0.57
19 0.33
2 -0.57
20 0.14
21 0.57
22 -0.14
23 0.12
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.16
3 -0.57
30 -0.15
32 0.31
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.9
43 0.36
44 0.37
5 -0.66
55 0.37
56 0.36
57 0.36
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.55
8 -0.99
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
1 9 acceptor
5 4 10 11 12 13 rings
6 22 24 25 27 28 30 rings
6 31 32 33 34 35 36 rings
6 9 23 26 29 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
042ED4A000000001

> <PUBCHEM_MMFF94_ENERGY>
101.5115

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.079

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 17906736156811324687
10258939 38 18341048493636823610
11411753 29 18057329375814768110
11456790 92 18115322107541498673
12516196 113 18410295783320271487
12539747 91 18335132086667237701
12660671 118 18128839575674884469
12857493 111 18410293610262440057
13008946 113 17898861411251159300
13383668 251 18268134535155182511
13540713 4 17627510437562376822
13835254 42 18267026042165351822
14028597 1 17823131229105663547
14068700 686 18127412250599357174
14395042 24 18334854983403497896
14400156 266 17560516334471016703
14444916 359 8862937308355539293
14849402 71 18338805623487323485
14937079 2 18410856598658765069
15021287 119 18272651239181558279
15160629 57 18340775956286576773
15198563 99 18195255416494205997
15336146 87 18340497647750237574
15347590 135 18260260833483398034
15664458 129 17988931102376593256
19301679 30 18338516335864705754
21344244 181 8358257051505555718
21703447 108 18053666876127618022
23559900 14 18409735101889920947
24771293 8 18060138739011961055
24771750 20 17974582586406214412
3882209 13 18412830166528923177
4408954 87 16693047531145758073
58260988 393 18335977559500791810
6004065 56 18410858789234835639
9962374 69 18341044229578337135

> <PUBCHEM_SHAPE_MULTIPOLES>
693.37
24.45
6.03
1.5
15.88
14.39
0.01
-16.36
-9.91
-5.23
0.34
-1.12
-1.27
1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1479.089

> <PUBCHEM_SHAPE_VOLUME>
383.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$