70024240
  -OEChem-04192400303D

 70 74  0     1  0  0  0  0  0999 V2000
   -5.7554    3.3235    0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2523    1.9794    1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -3.3599   -0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -1.0265   -2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -1.6942   -0.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    1.1732    0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -2.3231    2.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.3189    1.8426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069    1.0753   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241    0.1395   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    0.5960    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    2.5140   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297    1.0774    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896   -1.3444   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -0.9080    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    3.4925    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4001    2.1429    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -3.1256   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.5940    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -2.5123   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -1.3479   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -2.8293    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -2.0018    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -0.8287    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.5029   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.0275    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    2.0459    0.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5149    1.5026   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    3.4524   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -1.4644    2.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    0.1864   -2.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    0.7813   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959    1.7233    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503    0.2804   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9041    1.2226    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    0.5011   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    0.3238   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289    0.3685   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    1.1340    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    0.8280    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394    2.7925   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    2.6025   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635    1.2366   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649    0.1111    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -1.9209   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795   -1.5952   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   -1.1417    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -1.1418    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    3.4241    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    4.5159   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -3.6854   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -3.3828    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -4.6760    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -3.1325    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -3.7494    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    0.4172   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    2.1240    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    1.2321   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    3.4758   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    3.8159    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    4.1573    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -1.7289    3.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    1.0613   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    0.1574   -3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    0.2769   -3.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    0.6063   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    2.2850    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726   -0.2773   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239    1.3949    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    0.1122   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 58  1  0  0  0  0
  7 23  1  0  0  0  0
  7 30  2  0  0  0  0
  8 26  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 18 19  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 34  1  0  0  0  0
 32 66  1  0  0  0  0
 33 35  2  0  0  0  0
 33 67  1  0  0  0  0
 34 36  2  0  0  0  0
 34 68  1  0  0  0  0
 35 36  1  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70024240

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
94
114
19
157
65
59
42
128
149
126
134
23
145
124
152
22
119
35
144
44
6
90
1
37
66
146
156
83
17
71
25
97
143
76
159
104
55
154
93
33
57
53
122
73
96
4
133
28
147
47
138
130
116
50
36
84
108
80
91
69
129
140
8
102
88
72
46
30
139
118
52
39
136
78
29
40
98
21
123
109
158
64
7
153
117
131
155
41
137
43
63
135
125
67
18
101
26
86
92
111
120
100
99
107
27
74
38
24
95
9
13
20
112
113
121
60
56
148
151
141
49
105
150
106
79
115
75
87
89
85
34
132
31
45
10
110
62
48
51
16
14
12
3
58
82
61
32
11
81
68
127
54
103
77
70
15
2
142

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.43
13 0.06
14 0.27
15 0.27
16 0.28
17 0.66
18 0.27
19 0.28
2 -0.57
20 0.08
21 0.08
22 -0.15
23 0.31
25 -0.15
26 0.41
27 0.51
28 -0.14
3 -0.36
30 0.47
31 0.28
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.36
5 -0.81
55 0.15
56 0.15
58 0.4
6 -0.87
62 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.62
70 0.15
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
3 6 8 26 cation
3 7 8 30 cation
6 1 9 12 13 16 17 rings
6 20 21 22 23 24 25 rings
6 28 32 33 34 35 36 rings
6 5 9 10 11 14 15 rings
6 7 8 23 24 26 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
042C7C3000000005

> <PUBCHEM_MMFF94_ENERGY>
125.5076

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.076

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18341046401734133511
10674148 151 18411700994452482436
10917259 69 18340489955347999328
1200032 147 18336838489409779763
12390115 104 18261105318105397078
14294032 229 17968086505097197668
14347329 18 18343576352372823523
14790565 3 18188484787436682610
15183329 4 14979960289613258228
15297060 5 18130793351590656841
15419008 42 17917726690601164662
16112460 7 18260824869498743435
16728433 281 18341904000089546608
19304152 47 17095520665356972157
21223535 225 18342166817843757244
21458453 9 16371301033231737728
21585480 29 8430320113079335176
21756936 100 18343011233466231326
21987440 362 18266465308409904732
23522609 53 17749682895563223476
23569914 2 17341486999858921192
25223398 141 16199576025839807700
2838139 119 18272651298219109252
38570 142 18409450284690026342
397830 11 11242250784159837878
4058900 60 17894907434583620138
44802255 64 17274261794042243422
508180 173 18271809064239491408
563151 40 18113340829841885522
57035037 87 16988550343870846984
6328613 192 18334572439169438314
6523845 18 16343422912147046159
9896288 288 18262806297096301755
9982175 49 17604720013116848621

> <PUBCHEM_SHAPE_MULTIPOLES>
697.46
20.13
4.28
1.96
14.1
0.32
0.19
-18.18
-0.44
-4.94
-1.1
0.19
0.37
-2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1503.962

> <PUBCHEM_SHAPE_VOLUME>
378.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$