7009649
-OEChem-12282218303D
44 46 0 1 0 0 0 0 0999 V2000
-0.2879 -0.5340 2.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 2.6103 -1.1500 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.8416 3.1584 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 0.2512 -0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 -3.1481 1.1841 N 0 3 0 0 0 0 0 0 0 0 0 0
4.1462 1.2773 0.9025 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -0.4998 0.6312 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5277 -0.0810 -1.5424 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2635 1.6230 0.2085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9340 2.0015 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 -2.0717 0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2412 1.4545 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6132 -2.2820 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7973 0.2088 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6372 -0.7177 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0062 0.1165 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 2.0980 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4853 -1.3104 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 2.5564 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4080 -0.8612 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 -0.9969 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 -1.9813 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5906 -1.0602 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 -2.0459 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 0.2344 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0428 1.7223 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0150 3.0960 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7679 1.6680 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 -2.1964 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9086 -3.2994 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 -2.1866 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 0.0021 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 -4.0824 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6494 -3.0600 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -3.1171 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 3.0584 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9300 1.4917 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 -0.8281 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7838 -1.0482 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 -0.4350 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 -2.8096 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 -1.5148 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0730 -2.9255 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7162 0.9769 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 37 1 0 0 0 0
7 18 1 0 0 0 0
7 25 1 0 0 0 0
7 40 1 0 0 0 0
8 23 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
16 21 2 0 0 0 0
17 36 1 0 0 0 0
18 23 2 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
M CHG 2 2 -1 5 1
M END
> <PUBCHEM_COMPOUND_CID>
7009649
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
378
753
694
177
24
357
391
333
20
8
744
244
504
144
721
188
338
523
33
97
268
207
63
3
557
496
55
307
438
331
57
421
192
30
193
717
364
525
354
478
614
7
26
228
149
61
54
90
460
258
164
153
516
73
604
558
485
76
500
196
370
445
125
615
732
81
52
150
267
406
810
98
334
6
457
285
95
22
678
414
83
281
245
593
430
827
169
265
238
100
578
101
4
801
180
16
662
274
397
725
343
426
286
197
209
35
175
165
600
463
79
735
11
416
298
327
562
49
317
295
489
237
764
383
88
419
505
826
547
437
122
166
435
756
260
50
104
259
741
592
45
157
236
120
84
19
261
451
171
518
246
742
148
418
310
211
572
163
433
39
235
417
62
112
312
651
320
56
173
43
283
745
611
269
424
5
429
813
808
67
690
581
300
18
106
29
273
648
464
133
535
231
431
25
21
401
444
356
563
575
442
653
13
28
247
65
446
769
534
135
359
374
415
77
2
201
522
243
69
105
12
344
506
64
75
190
53
817
467
680
774
158
822
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.18
11 0.56
12 -0.18
13 0.18
15 0.57
16 -0.15
17 -0.3
18 -0.33
19 0.91
2 -0.9
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 0.04
3 -0.9
32 0.37
33 0.45
34 0.45
35 0.45
36 0.15
37 0.27
38 0.15
39 0.15
4 -0.73
40 0.27
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.85
6 0.03
7 0.03
8 -0.57
9 0.19
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 2 3 19 anion
3 7 8 25 cation
5 6 12 14 16 17 rings
5 7 8 18 23 25 rings
6 14 16 20 21 22 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
4
> <PUBCHEM_CONFORMER_ID>
006AF57100000001
> <PUBCHEM_MMFF94_ENERGY>
37.1906
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.193
> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17972910002509844233
10366900 7 18201164351233033216
10693767 8 18200291326321932471
108634 29 18335137626378522390
10906281 52 18263655128778455656
1100329 8 17327174351745673803
11578080 2 14274603853367778796
116883 192 18410862061767455820
12011746 2 18341902917904656246
12035759 4 18262795160324132827
12422481 6 17841748182195076819
12553582 1 18194426560904592464
12788726 201 18411700971859450664
13402501 40 18410572907209800470
140371 6 18264775539337506728
14251751 93 18267023847600710477
14251757 17 18261104192902540991
15163728 17 14637711053312655068
15420108 30 17120027460605519937
16752209 62 18187080620350003808
17093844 170 18409444808596037882
17357779 13 18411141333399362190
17834072 14 18411982502744439486
20511986 3 17131254827265885575
20600515 1 17532645930994460468
21279426 13 18337667512867022509
21285901 2 18335979852417177189
23558518 356 18339090306171750897
23559900 14 18337954601424062844
23566358 2 18120650236945303063
3027735 51 18268436737164399027
3380486 145 18122074366153334715
7226269 152 18261098729451381369
81228 2 18261688042030077576
9709674 26 18412547613203528268
> <PUBCHEM_SHAPE_MULTIPOLES>
471.98
9.63
3.36
1.38
0.55
0.85
-0.02
-2.8
1.99
0.2
-0.41
0.32
-0.35
1.19
> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.13
> <PUBCHEM_SHAPE_VOLUME>
261
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$